3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide

• ChemBase编号: 668856
• 分子式: C30H41FN4O
• 平均质量: 492.6711432
• 单一同位素质量: 492.32644017
• SMILES: N1([C@H]2[C@H](CN(CC2)Cc2ccccc2)CCC(=O)NC2CCCC2)CCN(c2c(F)cccc2)CC1
• Canonical SMILES: O=C(NC1CCCC1)CC[C@H]1CN(CC[C@H]1N1CCN(CC1)c1ccccc1F)Cc1ccccc1
• InChI: InChI=1S/C30H41FN4O/c31-27-12-6-7-13-29(27)35-20-18-34(19-21-35)28-16-17-33(22-24-8-2-1-3-9-24)23-25(28)14-15-30(36)32-26-10-4-5-11-26/h1-3,6-9,12-13,25-26,28H,4-5,10-11,14-23H2,(H,32,36)/t25-,28+/m0/s1
• InChIKey: IFXMSGRSOABDQA-LBNVMWSVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-[4-(2-fluorophenyl)piperazin-1-yl]piperidin-3-yl]-N-cyclopentylpropanamide
• 别名: 3-{(3S*,4R*)-1-benzyl-4-[4-(2-fluorophenyl)-1-piperazinyl]-3-piperidinyl}-N-cyclopentylpropanamide

理论计算性质

JChem

• Acid pKa: 15.853235
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.35970816
• LogD (pH = 7.4): 2.7964141
• Log P: 4.642045
• 摩尔折射率: 145.2327 cm^3
• 极化性: 55.939552 Å^3
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.19
• LOG S: -5.21
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 8