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

• ChemBase编号: 477430
• 分子式: C28H38FN5O2
• 平均质量: 495.6320232
• 单一同位素质量: 495.3009537
• SMILES: N1(C(=O)CC[C@@H]2[C@H](N3CCOCC3)CCN(C2)Cc2ncccc2)CCN(c2ccc(cc2)F)CC1
• Canonical SMILES: Fc1ccc(cc1)N1CCN(CC1)C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccn1
• InChI: InChI=1S/C28H38FN5O2/c29-24-5-7-26(8-6-24)32-13-15-34(16-14-32)28(35)9-4-23-21-31(22-25-3-1-2-11-30-25)12-10-27(23)33-17-19-36-20-18-33/h1-3,5-8,11,23,27H,4,9-10,12-22H2/t23-,27+/m0/s1
• InChIKey: FIYMLKPZMMWCPE-WNCULLNHSA-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-(pyridin-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-(pyridin-2-ylmethyl)piperidin-3-yl]propan-1-one
• 别名: 4-[(3S*,4R*)-3-{3-[4-(4-fluorophenyl)-1-piperazinyl]-3-oxopropyl}-1-(2-pyridinylmethyl)-4-piperidinyl]morpholine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.805102
• LogD (pH = 7.4): 1.3634334
• Log P: 2.1563182
• 摩尔折射率: 140.1116 cm^3
• 极化性: 53.89153 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 0.7
• LOG S: -2.14
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 7