1-{[2-(benzyloxy)phenyl]methyl}-N-methylpiperidine-2-carboxamide

• ChemBase编号: 698323
• 分子式: C21H26N2O2
• 平均质量: 338.44334
• 单一同位素质量: 338.19942808
• SMILES: N1(Cc2c(OCc3ccccc3)cccc2)C(C(=O)NC)CCCC1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1ccccc1OCc1ccccc1
• InChI: InChI=1S/C21H26N2O2/c1-22-21(24)19-12-7-8-14-23(19)15-18-11-5-6-13-20(18)25-16-17-9-3-2-4-10-17/h2-6,9-11,13,19H,7-8,12,14-16H2,1H3,(H,22,24)
• InChIKey: UPLHTWDBZAJBDJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[2-(benzyloxy)phenyl]methyl}-N-methylpiperidine-2-carboxamide
• IUPAC传统名: 1-{[2-(benzyloxy)phenyl]methyl}-N-methylpiperidine-2-carboxamide
• 别名: 1-[2-(benzyloxy)benzyl]-N-methylpiperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.479231
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6917892
• LogD (pH = 7.4): 3.2075324
• Log P: 3.4384837
• 摩尔折射率: 100.3673 cm^3
• 极化性: 39.18591 Å^3
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.72
• LOG S: -3.99
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 6