2-methyl-4-(3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol

• ChemBase编号: 528947
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1C(CCn2nccc2)CCCC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(N1CCCCC1CCn1cccn1)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-22(2,27)12-10-18-7-5-8-19(17-18)21(26)25-15-4-3-9-20(25)11-16-24-14-6-13-23-24/h5-8,13-14,17,20,27H,3-4,9-12,15-16H2,1-2H3
• InChIKey: VMWNJIDMARDIPC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{2-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{2-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-({2-[2-(1H-pyrazol-1-yl)ethyl]-1-piperidinyl}carbonyl)phenyl]-2-butanol

理论计算性质

JChem

• Acid pKa: 15.385123
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.1338077
• LogD (pH = 7.4): 3.1339421
• Log P: 3.1339438
• 摩尔折射率: 119.8287 cm^3
• 极化性: 41.47221 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 2.0
• LOG S: -3.6
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7