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

• ChemBase编号: 562967
• 分子式: C19H29N3O4
• 平均质量: 363.45126
• 单一同位素质量: 363.21580642
• SMILES: C1(C(=O)N(Cc2c(c(OC)ccc2)OC)CCC1)(CN1CCNCC1)O
• Canonical SMILES: COc1c(cccc1OC)CN1CCCC(C1=O)(O)CN1CCNCC1
• InChI: InChI=1S/C19H29N3O4/c1-25-16-6-3-5-15(17(16)26-2)13-22-10-4-7-19(24,18(22)23)14-21-11-8-20-9-12-21/h3,5-6,20,24H,4,7-14H2,1-2H3
• InChIKey: AZLZKFTZQZJDPO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.442693
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.0906405
• LogD (pH = 7.4): -1.7376997
• Log P: 0.1853742
• 摩尔折射率: 99.526 cm^3
• 极化性: 39.05488 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: 0.55
• LOG S: -2.32
• 极化表面积: 74.27 Å^2
• 可自由旋转的化学键: 6