(1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol

• ChemBase编号: 494850
• 分子式: C28H36N4O
• 平均质量: 444.61164
• 单一同位素质量: 444.28891179
• SMILES: c1(c(nn(c1)C)c1ccc(cc1)C1CCCCC1)CN1CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: Cn1cc(c(n1)c1ccc(cc1)C1CCCCC1)CN1CCC(CC1)C(c1cccnc1)O
• InChI: InChI=1S/C28H36N4O/c1-31-19-26(20-32-16-13-24(14-17-32)28(33)25-8-5-15-29-18-25)27(30-31)23-11-9-22(10-12-23)21-6-3-2-4-7-21/h5,8-12,15,18-19,21,24,28,33H,2-4,6-7,13-14,16-17,20H2,1H3
• InChIKey: ZUKLGHIMOXCQDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (1-{[3-(4-cyclohexylphenyl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• 别名: (1-{[3-(4-cyclohexylphenyl)-1-methyl-1H-pyrazol-4-yl]methyl}-4-piperidinyl)(3-pyridinyl)methanol

理论计算性质

JChem

• Acid pKa: 13.983988
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.8059301
• LogD (pH = 7.4): 3.5574257
• Log P: 4.835796
• 摩尔折射率: 145.1281 cm^3
• 极化性: 53.139145 Å^3
• 极化表面积: 54.18 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: 5
• 质子供体: 1
• Log P: 4.38
• LOG S: -6.38
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 6