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

• ChemBase编号: 719894
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: C1(=O)N(Cc2cc(ccc2)C)CCCC1(O)CNCCN1CCCC1
• Canonical SMILES: Cc1cccc(c1)CN1CCCC(C1=O)(O)CNCCN1CCCC1
• InChI: InChI=1S/C20H31N3O2/c1-17-6-4-7-18(14-17)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: PEZALMOOYWJWRU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.452642
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.5307696
• LogD (pH = 7.4): -0.17680755
• Log P: 1.5914605
• 摩尔折射率: 101.1508 cm^3
• 极化性: 39.45522 Å^3
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.58
• LOG S: -3.07
• 极化表面积: 55.81 Å^2
• 可自由旋转的化学键: 7