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

• ChemBase编号: 676591
• 分子式: C20H28N4O3
• 平均质量: 372.46132
• 单一同位素质量: 372.21614078
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCn1nc(cc1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCn1ccc(n1)C
• InChI: InChI=1S/C20H28N4O3/c1-16-7-11-24(22-16)12-9-21-15-20(26)8-4-10-23(19(20)25)14-17-5-3-6-18(13-17)27-2/h3,5-7,11,13,21,26H,4,8-10,12,14-15H2,1-2H3
• InChIKey: NCAHWKCXVOAGFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.451835
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.1265118
• LogD (pH = 7.4): -0.5819108
• Log P: 0.85687697
• 摩尔折射率: 114.5966 cm^3
• 极化性: 40.1339 Å^3
• 极化表面积: 79.62 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: 0.91
• LOG S: -2.69
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8