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

• ChemBase编号: 764694
• 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)c1ccc(cc1)CCC(O)(C)C
• Canonical SMILES: O=C(c1ccc(cc1)CCC(O)(C)C)N1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C22H31N3O2/c1-22(2,27)12-8-18-4-6-20(7-5-18)21(26)24-15-9-19(10-16-24)11-17-25-14-3-13-23-25/h3-7,13-14,19,27H,8-12,15-17H2,1-2H3
• InChIKey: OHWFJDBMHGMZFJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.385124
• 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: 41.392105 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