3-{[(cyclopropylmethyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 518040
• 分子式: C19H28N2O4
• 平均质量: 348.43662
• 单一同位素质量: 348.20490739
• SMILES: C1(=O)N(Cc2c(c(OC)ccc2)OC)CCCC1(O)CNCC1CC1
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CNCC1CC1
• InChI: InChI=1S/C19H28N2O4/c1-24-16-6-3-5-15(17(16)25-2)12-21-10-4-9-19(23,18(21)22)13-20-11-14-7-8-14/h3,5-6,14,20,23H,4,7-13H2,1-2H3
• InChIKey: ZLBYCBILPIOSSI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[(cyclopropylmethyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• IUPAC传统名: 3-{[(cyclopropylmethyl)amino]methyl}-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one
• 别名: 3-{[(cyclopropylmethyl)amino]methyl}-1-(2,3-dimethoxybenzyl)-3-hydroxypiperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.459231
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.0578806
• LogD (pH = 7.4): -0.98347867
• Log P: 1.1188319
• 摩尔折射率: 95.4179 cm^3
• 极化性: 37.526073 Å^3
• 极化表面积: 71.03 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: 5
• 质子供体: 2
• Log P: 0.91
• LOG S: -2.52
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 8