2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)phenol

• ChemBase编号: 466574
• 分子式: C18H25N5O2
• 平均质量: 343.4234
• 单一同位素质量: 343.20082507
• SMILES: n1(c(nnc1C1CCN(C(=O)c2c(O)cccc2)CC1)CN(C)C)C
• Canonical SMILES: CN(Cc1nnc(n1C)C1CCN(CC1)C(=O)c1ccccc1O)C
• InChI: InChI=1S/C18H25N5O2/c1-21(2)12-16-19-20-17(22(16)3)13-8-10-23(11-9-13)18(25)14-6-4-5-7-15(14)24/h4-7,13,24H,8-12H2,1-3H3
• InChIKey: PJMJLLJJPIIACN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidine-1-carbonyl)phenol
• IUPAC传统名: 2-(4-{5-[(dimethylamino)methyl]-4-methyl-1,2,4-triazol-3-yl}piperidine-1-carbonyl)phenol
• 别名: 2-[(4-{5-[(dimethylamino)methyl]-4-methyl-4H-1,2,4-triazol-3-yl}piperidin-1-yl)carbonyl]phenol

理论计算性质

JChem

• Acid pKa: 8.185179
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.13036741
• LogD (pH = 7.4): 1.0521176
• Log P: 1.0233656
• 摩尔折射率: 99.085 cm^3
• 极化性: 36.595917 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: 0.34
• LOG S: -2.73
• 极化表面积: 74.49 Å^2
• 可自由旋转的化学键: 4