1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(pyrrolidin-1-ylmethyl)piperidin-2-one

• ChemBase编号: 655247
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCCC1
• InChI: InChI=1S/C19H28N2O4/c1-24-16-8-5-7-15(17(16)25-2)13-21-12-6-9-19(23,18(21)22)14-20-10-3-4-11-20/h5,7-8,23H,3-4,6,9-14H2,1-2H3
• InChIKey: HPDHVZDADMLNPV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.450395
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2624462
• LogD (pH = 7.4): -0.99118197
• Log P: 1.1271
• 摩尔折射率: 96.3116 cm^3
• 极化性: 37.526073 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: 1.49
• LOG S: -3.01
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 6