3-[(4-aminopiperidin-1-yl)methyl]-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 653756
• 分子式: C20H31N3O4
• 平均质量: 377.47784
• 单一同位素质量: 377.23145649
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCC(CC1)N)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCC(CC1)N
• InChI: InChI=1S/C20H31N3O4/c1-26-17-6-3-5-15(18(17)27-2)13-23-10-4-9-20(25,19(23)24)14-22-11-7-16(21)8-12-22/h3,5-6,16,25H,4,7-14,21H2,1-2H3
• InChIKey: MDROYSUYHNYFSG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452322
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -5.662635
• LogD (pH = 7.4): -3.5809507
• Log P: -0.06751965
• 摩尔折射率: 104.1524 cm^3
• 极化性: 40.892975 Å^3
• 极化表面积: 88.26 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: 6
• 质子供体: 2
• Log P: 0.66
• LOG S: -2.52
• 极化表面积: 88.26 Å^2
• 可自由旋转的化学键: 6