(3S,5R)-N3-[(1-ethylpyrrolidin-2-yl)methyl]-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 709789
• 分子式: C26H34FN5O2
• 平均质量: 467.5788632
• 单一同位素质量: 467.26965357
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCC2N(CCC2)CC)CN(C1)Cc1ccncc1
• Canonical SMILES: CCN1CCCC1CNC(=O)[C@@H]1CN(Cc2ccncc2)C[C@@H](C1)C(=O)Nc1ccc(cc1)F
• InChI: InChI=1S/C26H34FN5O2/c1-2-32-13-3-4-24(32)15-29-25(33)20-14-21(26(34)30-23-7-5-22(27)6-8-23)18-31(17-20)16-19-9-11-28-12-10-19/h5-12,20-21,24H,2-4,13-18H2,1H3,(H,29,33)(H,30,34)/t20-,21+,24?/m0/s1
• InChIKey: PZBCIZIIMINSBK-LDJQHZOJSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-[(1-ethylpyrrolidin-2-yl)methyl]-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-[(1-ethylpyrrolidin-2-yl)methyl]-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-[(1-ethyl-2-pyrrolidinyl)methyl]-N'-(4-fluorophenyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.171989
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.8626816
• LogD (pH = 7.4): -0.43027806
• Log P: 2.1393945
• 摩尔折射率: 131.9491 cm^3
• 极化性: 50.303436 Å^3
• 极化表面积: 77.57 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: 5
• 质子供体: 2
• Log P: 4.01
• LOG S: -2.73
• 极化表面积: 77.57 Å^2
• 可自由旋转的化学键: 7