1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one

• ChemBase编号: 516691
• 分子式: C21H27N3O4
• 平均质量: 385.45678
• 单一同位素质量: 385.20015636
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCc1ccncc1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCc1ccncc1
• InChI: InChI=1S/C21H27N3O4/c1-27-18-6-3-5-17(19(18)28-2)14-24-12-4-9-21(26,20(24)25)15-23-13-16-7-10-22-11-8-16/h3,5-8,10-11,23,26H,4,9,12-15H2,1-2H3
• InChIKey: VMNUOYIVEDYUNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-{[(pyridin-4-ylmethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.450203
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -1.9062446
• LogD (pH = 7.4): -0.21090518
• Log P: 0.8450553
• 摩尔折射率: 105.9316 cm^3
• 极化性: 41.418976 Å^3
• 极化表面积: 83.92 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: 6
• 质子供体: 2
• Log P: 0.58
• LOG S: -1.21
• 极化表面积: 83.92 Å^2
• 可自由旋转的化学键: 8