3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one

• ChemBase编号: 437702
• 分子式: C18H31N5O2
• 平均质量: 349.47104
• 单一同位素质量: 349.24777526
• SMILES: n1(nc(nc1C)C)CC(C(=O)N1CCC(N2CCC(CC2)O)CC1)C
• Canonical SMILES: CC(C(=O)N1CCC(CC1)N1CCC(CC1)O)Cn1nc(nc1C)C
• InChI: InChI=1S/C18H31N5O2/c1-13(12-23-15(3)19-14(2)20-23)18(25)22-8-4-16(5-9-22)21-10-6-17(24)7-11-21/h13,16-17,24H,4-12H2,1-3H3
• InChIKey: HYSOKERBKSJBSS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(dimethyl-1H-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
• IUPAC传统名: 3-(dimethyl-1,2,4-triazol-1-yl)-1-[4-(4-hydroxypiperidin-1-yl)piperidin-1-yl]-2-methylpropan-1-one
• 别名: 1'-[3-(3,5-dimethyl-1H-1,2,4-triazol-1-yl)-2-methylpropanoyl]-1,4'-bipiperidin-4-ol

理论计算性质

JChem

• Acid pKa: 15.179258
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6054282
• LogD (pH = 7.4): -1.9762697
• Log P: -0.3004445
• 摩尔折射率: 109.3501 cm^3
• 极化性: 37.476967 Å^3
• 极化表面积: 74.49 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: -0.44
• LOG S: -2.68
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4