(3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide

• ChemBase编号: 460726
• 分子式: C27H27FN4O4
• 平均质量: 490.5260832
• 单一同位素质量: 490.20163358
• SMILES: [C@@H]1(C(=O)Nc2ccc(F)cc2)C[C@H](C(=O)NCc2cc3c(OCO3)cc2)CN(C1)Cc1ccncc1
• Canonical SMILES: Fc1ccc(cc1)NC(=O)[C@H]1CN(Cc2ccncc2)C[C@H](C1)C(=O)NCc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H27FN4O4/c28-22-2-4-23(5-3-22)31-27(34)21-12-20(15-32(16-21)14-18-7-9-29-10-8-18)26(33)30-13-19-1-6-24-25(11-19)36-17-35-24/h1-11,20-21H,12-17H2,(H,30,33)(H,31,34)/t20-,21+/m0/s1
• InChIKey: WXBVKMIHDYVJNL-LEWJYISDSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• IUPAC传统名: (3S,5R)-N3-(2H-1,3-benzodioxol-5-ylmethyl)-N5-(4-fluorophenyl)-1-(pyridin-4-ylmethyl)piperidine-3,5-dicarboxamide
• 别名: (3S,5R)-N-(1,3-benzodioxol-5-ylmethyl)-N'-(4-fluorophenyl)-1-(4-pyridinylmethyl)-3,5-piperidinedicarboxamide

理论计算性质

JChem

• Acid pKa: 14.066775
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.33736745
• LogD (pH = 7.4): 1.387776
• Log P: 2.646084
• 摩尔折射率: 132.3497 cm^3
• 极化性: 50.538254 Å^3
• 极化表面积: 92.79 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: 6
• 质子供体: 2
• Log P: 3.63
• LOG S: -3.94
• 极化表面积: 92.79 Å^2
• 可自由旋转的化学键: 7