N-[(2,3-dimethoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide

• ChemBase编号: 343172
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: N1(CCC(C(=O)NCc2c(c(OC)ccc2)OC)CC1)C1CCOCC1
• Canonical SMILES: COc1c(CNC(=O)C2CCN(CC2)C2CCOCC2)cccc1OC
• InChI: InChI=1S/C20H30N2O4/c1-24-18-5-3-4-16(19(18)25-2)14-21-20(23)15-6-10-22(11-7-15)17-8-12-26-13-9-17/h3-5,15,17H,6-14H2,1-2H3,(H,21,23)
• InChIKey: SNRVZTQNTAXCDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(2,3-dimethoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• IUPAC传统名: N-[(2,3-dimethoxyphenyl)methyl]-1-(oxan-4-yl)piperidine-4-carboxamide
• 别名: N-(2,3-dimethoxybenzyl)-1-(tetrahydro-2H-pyran-4-yl)piperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 15.407793
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3734796
• LogD (pH = 7.4): -1.2345868
• Log P: 1.0503303
• 摩尔折射率: 101.1034 cm^3
• 极化性: 39.436157 Å^3
• 极化表面积: 60.03 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: 5
• 质子供体: 1
• Log P: 2.92
• LOG S: -4.34
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 6