N-(4-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 329975
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(CC(CN2CCCC2)(O)CCC1)Cc1ccc(NC(=O)C)cc1
• Canonical SMILES: CC(=O)Nc1ccc(cc1)CN1CCCC(C1)(O)CN1CCCC1
• InChI: InChI=1S/C19H29N3O2/c1-16(23)20-18-7-5-17(6-8-18)13-22-12-4-9-19(24,15-22)14-21-10-2-3-11-21/h5-8,24H,2-4,9-15H2,1H3,(H,20,23)
• InChIKey: UNOXQUOSASCSDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-(4-{[3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methyl}phenyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.869319
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.7734294
• LogD (pH = 7.4): -1.4425299
• Log P: 1.2760261
• 摩尔折射率: 98.4169 cm^3
• 极化性: 37.67653 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.31
• LOG S: -2.74
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 5