3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 716809
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1[nH]c(c(c1CCC(=O)NC1CCN(Cc2cc(O)ccc2)CC1)C)C
• Canonical SMILES: O=C(NC1CCN(CC1)Cc1cccc(c1)O)CCc1n[nH]c(c1C)C
• InChI: InChI=1S/C20H28N4O2/c1-14-15(2)22-23-19(14)6-7-20(26)21-17-8-10-24(11-9-17)13-16-4-3-5-18(25)12-16/h3-5,12,17,25H,6-11,13H2,1-2H3,(H,21,26)(H,22,23)
• InChIKey: OEZHNHZKIJWFMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: 3-(4,5-dimethyl-1H-pyrazol-3-yl)-N-[1-(3-hydroxybenzyl)piperidin-4-yl]propanamide

理论计算性质

JChem

• Acid pKa: 9.4375725
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.61566734
• LogD (pH = 7.4): 1.1382058
• Log P: 1.6292652
• 摩尔折射率: 104.1846 cm^3
• 极化性: 39.436745 Å^3
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: 1.38
• LOG S: -2.4
• 极化表面积: 81.25 Å^2
• 可自由旋转的化学键: 6