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

• ChemBase编号: 626812
• 分子式: C22H25ClN4O
• 平均质量: 396.9131
• 单一同位素质量: 396.17168912
• SMILES: c1(c(nn(c1)C)c1cc(Cl)ccc1)CN1CCC(C(c2cnccc2)O)CC1
• Canonical SMILES: Clc1cccc(c1)c1nn(cc1CN1CCC(CC1)C(c1cccnc1)O)C
• InChI: InChI=1S/C22H25ClN4O/c1-26-14-19(21(25-26)17-4-2-6-20(23)12-17)15-27-10-7-16(8-11-27)22(28)18-5-3-9-24-13-18/h2-6,9,12-14,16,22,28H,7-8,10-11,15H2,1H3
• InChIKey: UOXKDHCGUZKZOT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(3-chlorophenyl)-1-methyl-1H-pyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• IUPAC传统名: (1-{[3-(3-chlorophenyl)-1-methylpyrazol-4-yl]methyl}piperidin-4-yl)(pyridin-3-yl)methanol
• 别名: (1-{[3-(3-chlorophenyl)-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): 0.36614612
• LogD (pH = 7.4): 2.140096
• Log P: 3.324851
• 摩尔折射率: 123.7413 cm^3
• 极化性: 44.710938 Å^3
• 极化表面积: 54.18 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: 5
• 质子供体: 1
• Log P: 2.52
• LOG S: -4.31
• 极化表面积: 54.18 Å^2
• 可自由旋转的化学键: 5