N-methyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxamide

• ChemBase编号: 795202
• 分子式: C20H24N2O2
• 平均质量: 324.41676
• 单一同位素质量: 324.18377802
• SMILES: N1(C(C(=O)NC)CCCC1)Cc1cc(Oc2ccccc2)ccc1
• Canonical SMILES: CNC(=O)C1CCCCN1Cc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C20H24N2O2/c1-21-20(23)19-12-5-6-13-22(19)15-16-8-7-11-18(14-16)24-17-9-3-2-4-10-17/h2-4,7-11,14,19H,5-6,12-13,15H2,1H3,(H,21,23)
• InChIKey: VKVAIMMRCDHYBQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxamide
• IUPAC传统名: N-methyl-1-[(3-phenoxyphenyl)methyl]piperidine-2-carboxamide
• 别名: N-methyl-1-(3-phenoxybenzyl)piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.27803
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4981817
• LogD (pH = 7.4): 3.0817835
• Log P: 3.371969
• 摩尔折射率: 95.5323 cm^3
• 极化性: 37.4033 Å^3
• 极化表面积: 41.57 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: 3
• 质子供体: 1
• Log P: 3.14
• LOG S: -4.25
• 极化表面积: 41.57 Å^2
• 可自由旋转的化学键: 5