3-(1,4-diazepan-1-ylmethyl)-1-[(2,3-dimethoxyphenyl)methyl]-3-hydroxypiperidin-2-one

• ChemBase编号: 631088
• 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)(CN1CCCNCC1)O
• Canonical SMILES: COc1cccc(c1OC)CN1CCCC(C1=O)(O)CN1CCNCCC1
• InChI: InChI=1S/C20H31N3O4/c1-26-17-7-3-6-16(18(17)27-2)14-23-12-4-8-20(25,19(23)24)15-22-11-5-9-21-10-13-22/h3,6-7,21,25H,4-5,8-15H2,1-2H3
• InChIKey: HTPMNVCPBZCMCE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.456472
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.764517
• LogD (pH = 7.4): -2.6413088
• Log P: 0.24533392
• 摩尔折射率: 104.3914 cm^3
• 极化性: 40.892975 Å^3
• 极化表面积: 74.27 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: 0.94
• LOG S: -2.75
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6