(3R,5R)-N-[2-(benzyloxy)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 437416
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCOCc2ccccc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCCC1)NCCOCc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-19(22-8-11-26-15-16-6-2-1-3-7-16)17-12-18(14-21-13-17)20(25)23-9-4-5-10-23/h1-3,6-7,17-18,21H,4-5,8-15H2,(H,22,24)/t17-,18-/m1/s1
• InChIKey: KHROLLQYIQZUJA-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[2-(benzyloxy)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[2-(benzyloxy)ethyl]-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[2-(benzyloxy)ethyl]-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.718575
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4798129
• LogD (pH = 7.4): -1.0037119
• Log P: 0.55522966
• 摩尔折射率: 100.5388 cm^3
• 极化性: 39.28737 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 1.01
• LOG S: -2.68
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7