2,3,6-trimethyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline

• ChemBase编号: 406747
• 分子式: C21H25N5O
• 平均质量: 363.4561
• 单一同位素质量: 363.20591045
• SMILES: c1(C(=O)N2CCC(c3n(cnn3)C)CC2)c2c(nc(c1C)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(C(=O)N1CCC(CC1)c1nncn1C)c(c(n2)C)C
• InChI: InChI=1S/C21H25N5O/c1-13-5-6-18-17(11-13)19(14(2)15(3)23-18)21(27)26-9-7-16(8-10-26)20-24-22-12-25(20)4/h5-6,11-12,16H,7-10H2,1-4H3
• InChIKey: QNVGFMVCKDFSIW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3,6-trimethyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,3,6-trimethyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,3,6-trimethyl-4-{[4-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]carbonyl}quinoline

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.1123877
• LogD (pH = 7.4): 2.124471
• Log P: 2.124627
• 摩尔折射率: 107.8296 cm^3
• 极化性: 40.838333 Å^3
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.58
• LOG S: -3.2
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2