4-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol

• ChemBase编号: 366043
• 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)c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)c1n[nH]c(c1)C(=O)N1CCCC(C1)CCc1ccccc1C
• InChI: InChI=1S/C24H27N3O2/c1-17-5-2-3-7-19(17)9-8-18-6-4-14-27(16-18)24(29)23-15-22(25-26-23)20-10-12-21(28)13-11-20/h2-3,5,7,10-13,15,18,28H,4,6,8-9,14,16H2,1H3,(H,25,26)
• InChIKey: XHCTWYPJVGSJFK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• IUPAC传统名: 4-(5-{3-[2-(2-methylphenyl)ethyl]piperidine-1-carbonyl}-1H-pyrazol-3-yl)phenol
• 别名: 4-[5-({3-[2-(2-methylphenyl)ethyl]-1-piperidinyl}carbonyl)-1H-pyrazol-3-yl]phenol

理论计算性质

JChem

• Acid pKa: 9.135358
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.976515
• LogD (pH = 7.4): 4.968814
• Log P: 4.9766355
• 摩尔折射率: 116.1916 cm^3
• 极化性: 44.991253 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: 3.4
• LOG S: -4.36
• 极化表面积: 69.22 Å^2
• 可自由旋转的化学键: 5