(3R,5R)-5-(morpholine-4-carbonyl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-3-carboxamide

• ChemBase编号: 724475
• 分子式: C22H31N3O4
• 平均质量: 401.49924
• 单一同位素质量: 401.23145649
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCC2(CC2)COc2ccccc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCC1(CC1)COc1ccccc1
• InChI: InChI=1S/C22H31N3O4/c26-20(24-15-22(6-7-22)16-29-19-4-2-1-3-5-19)17-12-18(14-23-13-17)21(27)25-8-10-28-11-9-25/h1-5,17-18,23H,6-16H2,(H,24,26)/t17-,18-/m1/s1
• InChIKey: SLAWCOOMZBAZGD-QZTJIDSGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-5-(morpholine-4-carbonyl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-5-(morpholine-4-carbonyl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-3-carboxamide
• 别名: (3R*,5R*)-5-(morpholin-4-ylcarbonyl)-N-{[1-(phenoxymethyl)cyclopropyl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.6086645
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.5696497
• LogD (pH = 7.4): -1.0935484
• Log P: 0.4653927
• 摩尔折射率: 108.7909 cm^3
• 极化性: 42.93646 Å^3
• 极化表面积: 79.9 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: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.96
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 7