N-(4-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 324195
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: [C@@H]1([C@@H](CN(CC1)Cc1ccc(NC(=O)C)cc1)O)N1CCCCCC1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CC[C@H]([C@@H](C1)O)N1CCCCCC1
• InChI: InChI=1S/C20H31N3O2/c1-16(24)21-18-8-6-17(7-9-18)14-22-13-10-19(20(25)15-22)23-11-4-2-3-5-12-23/h6-9,19-20,25H,2-5,10-15H2,1H3,(H,21,24)/t19-,20-/m1/s1
• InChIKey: DYCFRTAYNFGSBT-WOJBJXKFSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[(3R,4R)-4-(azepan-1-yl)-3-hydroxypiperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[(3R*,4R*)-4-(1-azepanyl)-3-hydroxy-1-piperidinyl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.9838915
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7302253
• LogD (pH = 7.4): -1.0962627
• Log P: 1.7837992
• 摩尔折射率: 102.7549 cm^3
• 极化性: 39.519524 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.34
• LOG S: -2.17
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 4