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

• ChemBase编号: 519559
• 分子式: C20H27N3O3
• 平均质量: 357.44668
• 单一同位素质量: 357.20524174
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCn1cccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCn1cccc1
• InChI: InChI=1S/C20H27N3O3/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/h2-4,6-7,10-11,14,21,25H,5,8-9,12-13,15-16H2,1H3
• InChIKey: WMESXMMGJFQGOW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.453444
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.4839212
• LogD (pH = 7.4): -0.09803947
• Log P: 1.6012069
• 摩尔折射率: 100.7572 cm^3
• 极化性: 39.264244 Å^3
• 极化表面积: 66.73 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: 4
• 质子供体: 2
• Log P: 1.34
• LOG S: -2.95
• 极化表面积: 66.73 Å^2
• 可自由旋转的化学键: 8