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

• ChemBase编号: 669401
• 分子式: C22H31N3O2
• 平均质量: 369.50044
• 单一同位素质量: 369.24162725
• SMILES: C(=O)(N1CCC(Cn2ncc(c2)C)CC1)c1cc(CCC(O)(C)C)ccc1
• Canonical SMILES: Cc1cnn(c1)CC1CCN(CC1)C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C22H31N3O2/c1-17-14-23-25(15-17)16-19-8-11-24(12-9-19)21(26)20-6-4-5-18(13-20)7-10-22(2,3)27/h4-6,13-15,19,27H,7-12,16H2,1-3H3
• InChIKey: JMWWSAIKYQSIAX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-(3-{4-[(4-methyl-1H-pyrazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• IUPAC传统名: 2-methyl-4-(3-{4-[(4-methylpyrazol-1-yl)methyl]piperidine-1-carbonyl}phenyl)butan-2-ol
• 别名: 2-methyl-4-[3-({4-[(4-methyl-1H-pyrazol-1-yl)methyl]-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): 3.145911
• LogD (pH = 7.4): 3.146033
• Log P: 3.1460347
• 摩尔折射率: 120.4423 cm^3
• 极化性: 41.314415 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.97
• LOG S: -3.58
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 6