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

• ChemBase编号: 563011
• 分子式: C18H30N4O2
• 平均质量: 334.4564
• 单一同位素质量: 334.23687622
• SMILES: N1(C(=O)CCCn2c(ncc2)C)CCC(N2CCC(CC2)O)CC1
• Canonical SMILES: OC1CCN(CC1)C1CCN(CC1)C(=O)CCCn1ccnc1C
• InChI: InChI=1S/C18H30N4O2/c1-15-19-8-14-20(15)9-2-3-18(24)22-10-4-16(5-11-22)21-12-6-17(23)7-13-21/h8,14,16-17,23H,2-7,9-13H2,1H3
• InChIKey: ODYPJDZBMMJAGQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-(2-methyl-1H-imidazol-1-yl)butan-1-one
• IUPAC传统名: 1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-4-(2-methylimidazol-1-yl)butan-1-one
• 别名: 1'-[4-(2-methyl-1H-imidazol-1-yl)butanoyl]-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): -5.0564795
• LogD (pH = 7.4): -2.728683
• Log P: -0.80955094
• 摩尔折射率: 94.6802 cm^3
• 极化性: 36.590977 Å^3
• 极化表面积: 61.6 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: 4
• 质子供体: 1
• Log P: -0.34
• LOG S: -2.66
• 极化表面积: 61.6 Å^2
• 可自由旋转的化学键: 5