N-(3,4-dimethylphenyl)-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-3-amine

• ChemBase编号: 560841
• 分子式: C21H24N6O
• 平均质量: 376.45486
• 单一同位素质量: 376.20115942
• SMILES: n1(c2cc(C(=O)N3CC(Nc4cc(c(cc4)C)C)CCC3)ccn2)cnnc1
• Canonical SMILES: O=C(c1ccnc(c1)n1cnnc1)N1CCCC(C1)Nc1ccc(c(c1)C)C
• InChI: InChI=1S/C21H24N6O/c1-15-5-6-18(10-16(15)2)25-19-4-3-9-26(12-19)21(28)17-7-8-22-20(11-17)27-13-23-24-14-27/h5-8,10-11,13-14,19,25H,3-4,9,12H2,1-2H3
• InChIKey: PCVBKWJBCASEEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dimethylphenyl)-1-[2-(4H-1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-3-amine
• IUPAC传统名: N-(3,4-dimethylphenyl)-1-[2-(1,2,4-triazol-4-yl)pyridine-4-carbonyl]piperidin-3-amine
• 别名: N-(3,4-dimethylphenyl)-1-[2-(4H-1,2,4-triazol-4-yl)isonicotinoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0677555
• LogD (pH = 7.4): 2.2153938
• Log P: 2.2176425
• 摩尔折射率: 122.8274 cm^3
• 极化性: 40.54605 Å^3
• 极化表面积: 75.94 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: 0.88
• LOG S: -2.7
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 4