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

• ChemBase编号: 674363
• 分子式: C20H23N5O4
• 平均质量: 397.42772
• 单一同位素质量: 397.17500424
• SMILES: n1c(noc1CN1CCC(C(c2n(ccn2)C)O)CC1)c1cc2c(OCO2)cc1
• Canonical SMILES: OC(c1nccn1C)C1CCN(CC1)Cc1onc(n1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C20H23N5O4/c1-24-9-6-21-20(24)18(26)13-4-7-25(8-5-13)11-17-22-19(23-29-17)14-2-3-15-16(10-14)28-12-27-15/h2-3,6,9-10,13,18,26H,4-5,7-8,11-12H2,1H3
• InChIKey: PNPWXNBRWMSYJC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)(1-methyl-1H-imidazol-2-yl)methanol
• IUPAC传统名: (1-{[3-(2H-1,3-benzodioxol-5-yl)-1,2,4-oxadiazol-5-yl]methyl}piperidin-4-yl)(1-methylimidazol-2-yl)methanol
• 别名: (1-{[3-(1,3-benzodioxol-5-yl)-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: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.010070191
• LogD (pH = 7.4): 1.6805084
• Log P: 1.8506757
• 摩尔折射率: 115.8005 cm^3
• 极化性: 40.692883 Å^3
• 极化表面积: 98.67 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: 9
• 质子供体: 1
• Log P: 0.3
• LOG S: -2.6
• 极化表面积: 98.67 Å^2
• 可自由旋转的化学键: 5