3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)piperidin-2-one

• ChemBase编号: 674243
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCN1CCCC1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCN1CCCC1
• InChI: InChI=1S/C20H31N3O3/c1-26-18-7-4-6-17(14-18)15-23-12-5-8-20(25,19(23)24)16-21-9-13-22-10-2-3-11-22/h4,6-7,14,21,25H,2-3,5,8-13,15-16H2,1H3
• InChIKey: NDBOPODXMFJSFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[2-(pyrrolidin-1-yl)ethyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-{[(2-pyrrolidin-1-ylethyl)amino]methyl}piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.4526415
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.2018623
• LogD (pH = 7.4): -0.8479002
• Log P: 0.9203679
• 摩尔折射率: 102.5728 cm^3
• 极化性: 40.206287 Å^3
• 极化表面积: 65.04 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: 1.04
• LOG S: -2.72
• 极化表面积: 65.04 Å^2
• 可自由旋转的化学键: 8