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

• ChemBase编号: 316094
• 分子式: C21H29N3O2
• 平均质量: 355.47386
• 单一同位素质量: 355.22597718
• SMILES: N1(C(=O)c2cc(CCC(O)(C)C)ccc2)C(c2nn(cc2)C)CCCC1
• Canonical SMILES: Cn1ccc(n1)C1CCCCN1C(=O)c1cccc(c1)CCC(O)(C)C
• InChI: InChI=1S/C21H29N3O2/c1-21(2,26)12-10-16-7-6-8-17(15-16)20(25)24-13-5-4-9-19(24)18-11-14-23(3)22-18/h6-8,11,14-15,19,26H,4-5,9-10,12-13H2,1-3H3
• InChIKey: WAFJMMJYOKFFIH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-{3-[2-(1-methyl-1H-pyrazol-3-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• IUPAC传统名: 2-methyl-4-{3-[2-(1-methylpyrazol-3-yl)piperidine-1-carbonyl]phenyl}butan-2-ol
• 别名: 2-methyl-4-(3-{[2-(1-methyl-1H-pyrazol-3-yl)-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): 3.23036
• LogD (pH = 7.4): 3.230397
• Log P: 3.2303975
• 摩尔折射率: 115.0398 cm^3
• 极化性: 39.546967 Å^3
• 极化表面积: 58.36 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: 3
• 质子供体: 1
• Log P: 1.31
• LOG S: -2.91
• 极化表面积: 58.36 Å^2
• 可自由旋转的化学键: 5