1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxy-3-(1,4-oxazepan-4-ylmethyl)piperidin-2-one

• ChemBase编号: 422507
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCCOCC1)O
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC(C1=O)(O)CN1CCOCCC1
• InChI: InChI=1S/C20H30N2O5/c1-25-17-7-3-6-16(18(17)26-2)14-22-10-4-8-20(24,19(22)23)15-21-9-5-12-27-13-11-21/h3,6-7,24H,4-5,8-15H2,1-2H3
• InChIKey: KSUDSEWOPIUEIC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442273
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.439779
• LogD (pH = 7.4): -0.72533697
• Log P: 0.56276184
• 摩尔折射率: 102.7105 cm^3
• 极化性: 40.075085 Å^3
• 极化表面积: 71.47 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: 1
• Log P: 1.69
• LOG S: -3.4
• 极化表面积: 71.47 Å^2
• 可自由旋转的化学键: 6