1-(carbamoylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 336319
• 分子式: C17H25N3O4
• 平均质量: 335.3981
• 单一同位素质量: 335.1845063
• SMILES: C1(C(=O)NCc2c(ccc(c2)OC)OC)CN(CC(=O)N)CCC1
• Canonical SMILES: COc1ccc(cc1CNC(=O)C1CCCN(C1)CC(=O)N)OC
• InChI: InChI=1S/C17H25N3O4/c1-23-14-5-6-15(24-2)13(8-14)9-19-17(22)12-4-3-7-20(10-12)11-16(18)21/h5-6,8,12H,3-4,7,9-11H2,1-2H3,(H2,18,21)(H,19,22)
• InChIKey: UZZLRSLLCMRNQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[(2,5-dimethoxyphenyl)methyl]piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-(2,5-dimethoxybenzyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.140127
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1574497
• LogD (pH = 7.4): -0.4878436
• Log P: -0.08390769
• 摩尔折射率: 90.3807 cm^3
• 极化性: 35.175068 Å^3
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 0.97
• LOG S: -2.47
• 极化表面积: 93.89 Å^2
• 可自由旋转的化学键: 7