3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-ol

• ChemBase编号: 621960
• 分子式: C17H23N5O2
• 平均质量: 329.39682
• 单一同位素质量: 329.185175
• SMILES: C(=O)(c1c(n2ncnc2)cccc1)N1CC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(C1)C(=O)c1ccccc1n1cncn1)C
• InChI: InChI=1S/C17H23N5O2/c1-20(2)10-17(24)8-5-9-21(11-17)16(23)14-6-3-4-7-15(14)22-13-18-12-19-22/h3-4,6-7,12-13,24H,5,8-11H2,1-2H3
• InChIKey: FMXGLRNIKVCAHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]piperidin-3-ol
• IUPAC传统名: 3-[(dimethylamino)methyl]-1-[2-(1,2,4-triazol-1-yl)benzoyl]piperidin-3-ol
• 别名: 3-[(dimethylamino)methyl]-1-[2-(1H-1,2,4-triazol-1-yl)benzoyl]-3-piperidinol

理论计算性质

JChem

• Acid pKa: 14.022666
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.808719
• LogD (pH = 7.4): -1.2116387
• Log P: 0.38841286
• 摩尔折射率: 93.8778 cm^3
• 极化性: 35.512417 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: -0.94
• LOG S: -2.11
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4