{3-[(3-chlorophenyl)methyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl}methanol

• ChemBase编号: 505834
• 分子式: C24H28ClN3O2
• 平均质量: 425.95102
• 单一同位素质量: 425.18700483
• SMILES: n1(ncc(c1)CN1CC(Cc2cc(Cl)ccc2)(CO)CCC1)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1n1ncc(c1)CN1CCCC(C1)(CO)Cc1cccc(c1)Cl
• InChI: InChI=1S/C24H28ClN3O2/c1-30-23-9-3-2-8-22(23)28-16-20(14-26-28)15-27-11-5-10-24(17-27,18-29)13-19-6-4-7-21(25)12-19/h2-4,6-9,12,14,16,29H,5,10-11,13,15,17-18H2,1H3
• InChIKey: ZCDNLBXMJAWGQF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {3-[(3-chlorophenyl)methyl]-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidin-3-yl}methanol
• IUPAC传统名: {3-[(3-chlorophenyl)methyl]-1-{[1-(2-methoxyphenyl)pyrazol-4-yl]methyl}piperidin-3-yl}methanol
• 别名: (3-(3-chlorobenzyl)-1-{[1-(2-methoxyphenyl)-1H-pyrazol-4-yl]methyl}-3-piperidinyl)methanol

理论计算性质

JChem

• Acid pKa: 15.060435
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6605272
• LogD (pH = 7.4): 3.4340978
• Log P: 4.3377757
• 摩尔折射率: 121.7128 cm^3
• 极化性: 47.453472 Å^3
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.65
• LOG S: -4.92
• 极化表面积: 50.52 Å^2
• 可自由旋转的化学键: 6