2-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 411021
• 分子式: C24H27N3O2
• 平均质量: 389.49008
• 单一同位素质量: 389.21032712
• SMILES: c1(C(=O)N2CC(CCc3c(C)cccc3)CCC2)cc(n[nH]1)c1c(O)cccc1
• Canonical SMILES: O=C(c1[nH]nc(c1)c1ccccc1O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H27N3O2/c1-17-7-2-3-9-19(17)13-12-18-8-6-14-27(16-18)24(29)22-15-21(25-26-22)20-10-4-5-11-23(20)28/h2-5,7,9-11,15,18,28H,6,8,12-14,16H2,1H3,(H,25,26)
• InChIKey: RRTSDXBIKARFRL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 2-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 2-[5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 8.803807
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.9764132
• LogD (pH = 7.4): 4.9599924
• Log P: 4.9766355
• 摩尔折射率: 116.1916 cm^3
• 极化性: 44.998837 Å^3
• 极化表面积: 69.22 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: 2
• Log P: 3.14
• LOG S: -4.14
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5