1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 724818
• 分子式: C18H32N4O4
• 平均质量: 368.47108
• 单一同位素质量: 368.24235552
• SMILES: n1c(onc1CCOC)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C
• Canonical SMILES: COCCc1noc(n1)CN1CCC(C(C1)(C)C)(O)CN1CCOCC1
• InChI: InChI=1S/C18H32N4O4/c1-17(2)13-22(12-16-19-15(20-26-16)4-9-24-3)6-5-18(17,23)14-21-7-10-25-11-8-21/h23H,4-14H2,1-3H3
• InChIKey: IAULKNXKDRRHMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol
• 别名: 1-{[3-(2-methoxyethyl)-1,2,4-oxadiazol-5-yl]methyl}-3,3-dimethyl-4-(morpholin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929794
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.2394254
• LogD (pH = 7.4): -0.5454965
• Log P: 0.23629491
• 摩尔折射率: 99.7878 cm^3
• 极化性: 38.469795 Å^3
• 极化表面积: 84.09 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: 8
• 质子供体: 1
• Log P: 0.25
• LOG S: -1.09
• 极化表面积: 84.09 Å^2
• 可自由旋转的化学键: 7