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

• ChemBase编号: 834610
• 分子式: C19H26N4O3
• 平均质量: 358.43474
• 单一同位素质量: 358.20049071
• SMILES: C1(=O)N(Cc2cc(OC)ccc2)CCCC1(O)CNCCn1nccc1
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCCn1cccn1
• InChI: InChI=1S/C19H26N4O3/c1-26-17-6-2-5-16(13-17)14-22-10-3-7-19(25,18(22)24)15-20-9-12-23-11-4-8-21-23/h2,4-6,8,11,13,20,25H,3,7,9-10,12,14-15H2,1H3
• InChIKey: JOPVBIUADFURQI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.45183
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.256767
• LogD (pH = 7.4): -0.7121347
• Log P: 0.7255068
• 摩尔折射率: 110.0051 cm^3
• 极化性: 38.374672 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: 0.45
• LOG S: -2.2
• 极化表面积: 79.62 Å^2
• 可自由旋转的化学键: 8