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

• ChemBase编号: 517624
• 分子式: C29H40FN5O
• 平均质量: 493.6592032
• 单一同位素质量: 493.32168915
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccncc2)CCC(=O)N2CCCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(N1CCCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccncc1
• InChI: InChI=1S/C29H40FN5O/c30-26-6-2-3-7-28(26)34-20-18-33(19-21-34)27-12-17-32(22-24-10-13-31-14-11-24)23-25(27)8-9-29(36)35-15-4-1-5-16-35/h2-3,6-7,10-11,13-14,25,27H,1,4-5,8-9,12,15-23H2/t25-,27+/m0/s1
• InChIKey: NILJMXXBEHNBIM-AHKZPQOWSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• IUPAC传统名: 3-[(3S,4R)-4-[4-(2-fluorophenyl)piperazin-1-yl]-1-(pyridin-4-ylmethyl)piperidin-3-yl]-1-(piperidin-1-yl)propan-1-one
• 别名: 1-(2-fluorophenyl)-4-[(3S*,4R*)-3-[3-oxo-3-(1-piperidinyl)propyl]-1-(4-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): -0.8421647
• LogD (pH = 7.4): 1.6899029
• Log P: 3.1437128
• 摩尔折射率: 143.7013 cm^3
• 极化性: 55.03563 Å^3
• 极化表面积: 42.92 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: 4
• 质子供体: 0
• Log P: 1.28
• LOG S: -3.08
• 极化表面积: 42.92 Å^2
• 可自由旋转的化学键: 7