(1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol

• ChemBase编号: 396997
• 分子式: C19H22ClN5O2
• 平均质量: 387.86328
• 单一同位素质量: 387.14620265
• SMILES: n1c(noc1CN1CCC(C(c2n(ccn2)C)O)CC1)c1ccc(cc1)Cl
• Canonical SMILES: Clc1ccc(cc1)c1noc(n1)CN1CCC(CC1)C(c1nccn1C)O
• InChI: InChI=1S/C19H22ClN5O2/c1-24-11-8-21-19(24)17(26)13-6-9-25(10-7-13)12-16-22-18(23-27-16)14-2-4-15(20)5-3-14/h2-5,8,11,13,17,26H,6-7,9-10,12H2,1H3
• InChIKey: LKYNJGYQTCFKFI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: (1-{[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl}-4-piperidinyl)(1-methyl-1H-imidazol-2-yl)methanol

理论计算性质

JChem

• Acid pKa: 13.328707
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.8681513
• LogD (pH = 7.4): 2.5512822
• Log P: 2.727765
• 摩尔折射率: 114.8384 cm^3
• 极化性: 40.079624 Å^3
• 极化表面积: 80.21 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: 7
• 质子供体: 1
• Log P: 1.36
• LOG S: -3.84
• 极化表面积: 80.21 Å^2
• 可自由旋转的化学键: 5