(3R,5S)-N-(3-phenoxypropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 616833
• 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)NCCCOc2ccccc2)CNC1)N1CCCC1
• Canonical SMILES: O=C([C@H]1CNC[C@H](C1)C(=O)N1CCCC1)NCCCOc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c24-19(22-9-6-12-26-18-7-2-1-3-8-18)16-13-17(15-21-14-16)20(25)23-10-4-5-11-23/h1-3,7-8,16-17,21H,4-6,9-15H2,(H,22,24)/t16-,17+/m1/s1
• InChIKey: ZREMCHFUWMHIOW-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-N-(3-phenoxypropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-N-(3-phenoxypropyl)-5-(pyrrolidine-1-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5S*)-N-(3-phenoxypropyl)-5-(pyrrolidin-1-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.727095
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.4533014
• LogD (pH = 7.4): -0.9772007
• Log P: 0.5817414
• 摩尔折射率: 100.3003 cm^3
• 极化性: 39.276962 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: 1.39
• LOG S: -3.01
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7