2-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one

• ChemBase编号: 737767
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: c1(c([nH]cc(c1=O)C)CN1CC(Nc2cc(c(cc2)OC)OC)CCC1)C
• Canonical SMILES: COc1cc(ccc1OC)NC1CCCN(C1)Cc1[nH]cc(c(=O)c1C)C
• InChI: InChI=1S/C21H29N3O3/c1-14-11-22-18(15(2)21(14)25)13-24-9-5-6-17(12-24)23-16-7-8-19(26-3)20(10-16)27-4/h7-8,10-11,17,23H,5-6,9,12-13H2,1-4H3,(H,22,25)
• InChIKey: UGTVRMBAGAEDTD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-3,5-dimethyl-1,4-dihydropyridin-4-one
• IUPAC传统名: 2-({3-[(3,4-dimethoxyphenyl)amino]piperidin-1-yl}methyl)-3,5-dimethyl-1H-pyridin-4-one
• 别名: 2-({3-[(3,4-dimethoxyphenyl)amino]-1-piperidinyl}methyl)-3,5-dimethyl-4(1H)-pyridinone

理论计算性质

JChem

• Acid pKa: 13.8379
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 0.19704454
• LogD (pH = 7.4): 1.8948644
• Log P: 2.353483
• 摩尔折射率: 109.8406 cm^3
• 极化性: 41.239227 Å^3
• 极化表面积: 62.83 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: 4
• 质子供体: 2
• Log P: 2.0
• LOG S: -2.61
• 极化表面积: 66.59 Å^2
• 可自由旋转的化学键: 6