(3S,5R)-N3-cyclopentyl-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 739263
• 分子式: C24H29FN4O2
• 平均质量: 424.5110632
• 单一同位素质量: 424.22745441
• SMILES: [C@H]1(C(=O)NC2CCCC2)C[C@@H](C(=O)Nc2ccc(F)cc2)CN(C1)Cc1ccncc1
• Canonical SMILES: O=C([C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)NC1CCCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN4O2/c25-20-5-7-22(8-6-20)28-24(31)19-13-18(23(30)27-21-3-1-2-4-21)15-29(16-19)14-17-9-11-26-12-10-17/h5-12,18-19,21H,1-4,13-16H2,(H,27,30)(H,28,31)/t18-,19+/m0/s1
• InChIKey: DRZJBJRRAICTNS-RBUKOAKNSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-cyclopentyl-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-cyclopentyl-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-cyclopentyl-N'-(4-fluorophenyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.151607
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.28761646
• LogD (pH = 7.4): 1.4510965
• Log P: 2.6530793
• 摩尔折射率: 118.3834 cm^3
• 极化性: 45.097973 Å^3
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 3.71
• LOG S: -4.58
• 极化表面积: 74.33 Å^2
• 可自由旋转的化学键: 6