1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one

• ChemBase编号: 553887
• 分子式: C17H28N4O2
• 平均质量: 320.42982
• 单一同位素质量: 320.22122616
• SMILES: n1(c(ncc1)C)CCC(=O)N1CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCn1ccnc1C
• InChI: InChI=1S/C17H28N4O2/c1-14-18-7-13-19(14)12-6-17(23)21-8-2-15(3-9-21)20-10-4-16(22)5-11-20/h7,13,15-16,22H,2-6,8-12H2,1H3
• InChIKey: SKRXNHKWAROSKD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(2-methyl-1H-imidazol-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
• 别名: 1'-[3-(2-methyl-1H-imidazol-1-yl)propanoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.344701
• LogD (pH = 7.4): -3.0159917
• Log P: -1.0982121
• 摩尔折射率: 89.9252 cm^3
• 极化性: 34.752533 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.56
• LOG S: -2.37
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 4