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

• ChemBase编号: 345368
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1CCC(CC1)CCn1nccc1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: O=C(c1cccc(c1)CCC(O)(C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N3O2/c1-22(2,27)11-7-19-5-3-6-20(17-19)21(26)24-14-8-18(9-15-24)10-16-25-13-4-12-23-25/h3-6,12-13,17-18,27H,7-11,14-16H2,1-2H3
• InChIKey: HGGPLUTXTOQTRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{4-[2-(pyrazol-1-yl)ethyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-({4-[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): 2.9990919
• LogD (pH = 7.4): 2.9992266
• Log P: 2.9992282
• 摩尔折射率: 120.0791 cm^3
• 极化性: 41.39214 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: 1.7
• LOG S: -3.35
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 7