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

• ChemBase编号: 497824
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(C(=O)N2CCC(c3n(cnn3)C)CC2)c2c(nc(c1)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)N1CCC(CC1)c1nncn1C
• InChI: InChI=1S/C20H23N5O/c1-13-4-5-18-16(10-13)17(11-14(2)22-18)20(26)25-8-6-15(7-9-25)19-23-21-12-24(19)3/h4-5,10-12,15H,6-9H2,1-3H3
• InChIKey: ORUDYIWQBLHUTF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,6-dimethyl-4-[4-(4-methyl-4H-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• IUPAC传统名: 2,6-dimethyl-4-[4-(4-methyl-1,2,4-triazol-3-yl)piperidine-1-carbonyl]quinoline
• 别名: 2,6-dimethyl-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): 1.6058985
• LogD (pH = 7.4): 1.6111386
• Log P: 1.6112057
• 摩尔折射率: 102.7884 cm^3
• 极化性: 39.073723 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: 1.12
• LOG S: -2.7
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 2