1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one

• ChemBase编号: 645516
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCC(CC1)C)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCC(CC1)C
• InChI: InChI=1S/C21H32N2O4/c1-16-8-12-22(13-9-16)15-21(25)10-5-11-23(20(21)24)14-17-6-4-7-18(26-2)19(17)27-3/h4,6-7,16,25H,5,8-15H2,1-3H3
• InChIKey: WOERAIWTEVYPMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• IUPAC传统名: 1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one
• 别名: 1-(2,3-dimethoxybenzyl)-3-hydroxy-3-[(4-methylpiperidin-1-yl)methyl]piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.451498
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5416102
• LogD (pH = 7.4): -0.3065978
• Log P: 1.8586878
• 摩尔折射率: 105.4612 cm^3
• 极化性: 41.203384 Å^3
• 极化表面积: 62.24 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: 2.55
• LOG S: -4.12
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6