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

• ChemBase编号: 408512
• 分子式: C18H25N5O
• 平均质量: 327.424
• 单一同位素质量: 327.20591045
• SMILES: C(=O)(N1CCC(n2cnnc2)CC1)C(c1cc(ccc1)C)N(C)C
• Canonical SMILES: CN(C(C(=O)N1CCC(CC1)n1cnnc1)c1cccc(c1)C)C
• InChI: InChI=1S/C18H25N5O/c1-14-5-4-6-15(11-14)17(21(2)3)18(24)22-9-7-16(8-10-22)23-12-19-20-13-23/h4-6,11-13,16-17H,7-10H2,1-3H3
• InChIKey: VCGLIGNNCLOPGN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.1796578
• LogD (pH = 7.4): 0.41331777
• Log P: 0.71304995
• 摩尔折射率: 96.6761 cm^3
• 极化性: 36.19623 Å^3
• 极化表面积: 54.26 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: 0
• Log P: 1.64
• LOG S: -2.99
• 极化表面积: 54.26 Å^2
• 可自由旋转的化学键: 4