2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 702847
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(N1CCC(c2nnc[nH]2)CC1)C(c1c(C)cccc1)N(C)C
• Canonical SMILES: CN(C(c1ccccc1C)C(=O)N1CCC(CC1)c1nnc[nH]1)C
• InChI: InChI=1S/C18H25N5O/c1-13-6-4-5-7-15(13)16(22(2)3)18(24)23-10-8-14(9-11-23)17-19-12-20-21-17/h4-7,12,14,16H,8-11H2,1-3H3,(H,19,20,21)
• InChIKey: JMOVFLCPGFHCQD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(dimethylamino)-2-(2-methylphenyl)-1-[4-(4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: N,N-dimethyl-1-(2-methylphenyl)-2-oxo-2-[4-(4H-1,2,4-triazol-3-yl)-1-piperidinyl]ethanamine

理论计算性质

JChem

• Acid pKa: 10.024231
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.8731343
• LogD (pH = 7.4): 0.6761716
• Log P: 1.0722584
• 摩尔折射率: 96.4953 cm^3
• 极化性: 36.196507 Å^3
• 极化表面积: 65.12 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: 1.77
• LOG S: -3.1
• 极化表面积: 65.12 Å^2
• 可自由旋转的化学键: 4