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

• ChemBase编号: 419500
• 分子式: C20H29N5O3
• 平均质量: 387.47596
• 单一同位素质量: 387.22703981
• SMILES: c1(nnc(o1)CN1CC(C(CN2CCOCC2)(CC1)O)(C)C)c1cnccc1
• Canonical SMILES: OC1(CCN(CC1(C)C)Cc1nnc(o1)c1cccnc1)CN1CCOCC1
• InChI: InChI=1S/C20H29N5O3/c1-19(2)14-25(7-5-20(19,26)15-24-8-10-27-11-9-24)13-17-22-23-18(28-17)16-4-3-6-21-12-16/h3-4,6,12,26H,5,7-11,13-15H2,1-2H3
• InChIKey: MLWIPOMVSWOGGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-{[5-(pyridin-3-yl)-1,3,4-oxadiazol-2-yl]methyl}piperidin-4-ol
• 别名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-[(5-pyridin-3-yl-1,3,4-oxadiazol-2-yl)methyl]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): -4.12456
• LogD (pH = 7.4): -1.0863129
• Log P: -0.2100059
• 摩尔折射率: 117.2648 cm^3
• 极化性: 41.679398 Å^3
• 极化表面积: 87.75 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: 8
• 质子供体: 1
• Log P: -0.04
• LOG S: -0.98
• 极化表面积: 87.75 Å^2
• 可自由旋转的化学键: 5