(3R,5S)-N-(4-fluorophenyl)-5-(piperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 830306
• 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)N2CCCCC2)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)N1CCCCC1)Nc1ccc(cc1)F
• InChI: InChI=1S/C24H29FN4O2/c25-21-4-6-22(7-5-21)27-23(30)19-14-20(24(31)29-12-2-1-3-13-29)17-28(16-19)15-18-8-10-26-11-9-18/h4-11,19-20H,1-3,12-17H2,(H,27,30)/t19-,20+/m1/s1
• InChIKey: NOGOJYFWPCSDJT-UXHICEINSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(4-fluorophenyl)-5-(piperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(4-fluorophenyl)-5-(piperidine-1-carbonyl)-1-(pyridin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-N-(4-fluorophenyl)-5-(1-piperidinylcarbonyl)-1-(4-pyridinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.221928
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.6213513
• LogD (pH = 7.4): 1.1005536
• Log P: 2.3724198
• 摩尔折射率: 119.0089 cm^3
• 极化性: 45.097973 Å^3
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.68
• LOG S: -3.86
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 5