3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)-N-(propan-2-yl)piperidine-1-carboxamide

• ChemBase编号: 776837
• 分子式: C21H33N3O4
• 平均质量: 391.50442
• 单一同位素质量: 391.24710655
• SMILES: C(=O)(N1CC(CCC(=O)NCc2c(cc(cc2)OC)OC)CCC1)NC(C)C
• Canonical SMILES: COc1cc(OC)ccc1CNC(=O)CCC1CCCN(C1)C(=O)NC(C)C
• InChI: InChI=1S/C21H33N3O4/c1-15(2)23-21(26)24-11-5-6-16(14-24)7-10-20(25)22-13-17-8-9-18(27-3)12-19(17)28-4/h8-9,12,15-16H,5-7,10-11,13-14H2,1-4H3,(H,22,25)(H,23,26)
• InChIKey: ANIMWOHPWOQXHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)-N-(propan-2-yl)piperidine-1-carboxamide
• IUPAC传统名: 3-(2-{[(2,4-dimethoxyphenyl)methyl]carbamoyl}ethyl)-N-isopropylpiperidine-1-carboxamide
• 别名: 3-{3-[(2,4-dimethoxybenzyl)amino]-3-oxopropyl}-N-isopropylpiperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.031995
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.6906754
• LogD (pH = 7.4): 1.6906759
• Log P: 1.6906759
• 摩尔折射率: 108.739 cm^3
• 极化性: 42.139694 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.04
• LOG S: -3.8
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 8