3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 554767
• 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)CNCc1n[nH]c(c1)C
• Canonical SMILES: COc1cccc(c1)CN1CCCC(C1=O)(O)CNCc1n[nH]c(c1)C
• InChI: InChI=1S/C19H26N4O3/c1-14-9-16(22-21-14)11-20-13-19(25)7-4-8-23(18(19)24)12-15-5-3-6-17(10-15)26-2/h3,5-6,9-10,20,25H,4,7-8,11-13H2,1-2H3,(H,21,22)
• InChIKey: QTGRMCJZHSIKRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-[(3-methoxyphenyl)methyl]-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(3-methoxybenzyl)-3-({[(5-methyl-1H-pyrazol-3-yl)methyl]amino}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.445536
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.133466
• LogD (pH = 7.4): 0.47580758
• Log P: 0.8056162
• 摩尔折射率: 99.9402 cm^3
• 极化性: 38.373463 Å^3
• 极化表面积: 90.48 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: 5
• 质子供体: 3
• Log P: 0.8
• LOG S: -2.5
• 极化表面积: 90.48 Å^2
• 可自由旋转的化学键: 7