2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 438495
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: n1(nc(cc1C)C)C(C(=O)NC1CCN(Cc2cc(O)ccc2)CC1)C
• Canonical SMILES: O=C(C(n1nc(cc1C)C)C)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H28N4O2/c1-14-11-15(2)24(22-14)16(3)20(26)21-18-7-9-23(10-8-18)13-17-5-4-6-19(25)12-17/h4-6,11-12,16,18,25H,7-10,13H2,1-3H3,(H,21,26)
• InChIKey: HXQNHWRZGRLTRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,5-dimethyl-1H-pyrazol-1-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: 2-(3,5-dimethylpyrazol-1-yl)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}propanamide
• 别名: 2-(3,5-dimethyl-1H-pyrazol-1-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: 2
• LogD (pH = 5.5): -0.7856435
• LogD (pH = 7.4): 0.97031915
• Log P: 1.461404
• 摩尔折射率: 114.0446 cm^3
• 极化性: 39.434433 Å^3
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.6
• LOG S: -2.59
• 极化表面积: 70.39 Å^2
• 可自由旋转的化学键: 5