3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidin-4-ol

• ChemBase编号: 789078
• 分子式: C18H29N3O2
• 平均质量: 319.44176
• 单一同位素质量: 319.22597718
• SMILES: C1(C(CN(CC1)Cc1ccncc1)(C)C)(CN1CCOCC1)O
• Canonical SMILES: OC1(CCN(CC1(C)C)Cc1ccncc1)CN1CCOCC1
• InChI: InChI=1S/C18H29N3O2/c1-17(2)14-21(13-16-3-6-19-7-4-16)8-5-18(17,22)15-20-9-11-23-12-10-20/h3-4,6-7,22H,5,8-15H2,1-2H3
• InChIKey: LVGOUYXNNKHXGK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidin-4-ol
• IUPAC传统名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidin-4-ol
• 别名: 3,3-dimethyl-4-(morpholin-4-ylmethyl)-1-(pyridin-4-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.929802
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.181876
• LogD (pH = 7.4): -0.7732364
• Log P: 0.71061766
• 摩尔折射率: 91.9106 cm^3
• 极化性: 36.273037 Å^3
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.48
• LOG S: 0.37
• 极化表面积: 48.83 Å^2
• 可自由旋转的化学键: 4