1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one

• ChemBase编号: 783391
• 分子式: C33H41FN4O2
• 平均质量: 544.7026432
• 单一同位素质量: 544.32135479
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2cc3c(cc2)cccc3)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc2c(c1)cccc2
• InChI: InChI=1S/C33H41FN4O2/c34-30-8-10-31(11-9-30)36-15-17-38(18-16-36)33(39)12-7-29-25-35(14-13-32(29)37-19-21-40-22-20-37)24-26-5-6-27-3-1-2-4-28(27)23-26/h1-6,8-11,23,29,32H,7,12-22,24-25H2/t29-,32+/m0/s1
• InChIKey: NBVWEGZQEAXRTO-BHDXBOSCSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one
• IUPAC传统名: 1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 4-[(3S*,4R*)-3-{3-[4-(4-fluorophenyl)-1-piperazinyl]-3-oxopropyl}-1-(2-naphthylmethyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.2863269
• LogD (pH = 7.4): 2.3364382
• Log P: 4.2819953
• 摩尔折射率: 159.2409 cm^3
• 极化性: 62.29885 Å^3
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.37
• LOG S: -3.97
• 极化表面积: 39.26 Å^2
• 可自由旋转的化学键: 7