1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 476302
• 分子式: C35H41F2N5O
• 平均质量: 585.7297464
• 单一同位素质量: 585.3279174
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCN(c4c(F)cccc4)CC3)CCN(C2)Cc2ncccc2)CC=C(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)C1=CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccn1
• InChI: InChI=1S/C35H41F2N5O/c36-30-11-8-27(9-12-30)28-14-19-42(20-15-28)35(43)13-10-29-25-39(26-31-5-3-4-17-38-31)18-16-33(29)40-21-23-41(24-22-40)34-7-2-1-6-32(34)37/h1-9,11-12,14,17,29,33H,10,13,15-16,18-26H2/t29-,33+/m0/s1
• InChIKey: YQXAFVWJGZVHJJ-RYCFQHDISA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridin-1-yl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]-3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 1-(2-fluorophenyl)-4-[(3S*,4R*)-3-{3-[4-(4-fluorophenyl)-3,6-dihydro-1(2H)-pyridinyl]-3-oxopropyl}-1-(2-pyridinylmethyl)-4-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.3591986
• LogD (pH = 7.4): 3.6118822
• Log P: 4.677771
• 摩尔折射率: 168.7351 cm^3
• 极化性: 64.11216 Å^3
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 2.92
• LOG S: -6.11
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 8