2-methyl-5-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 550157
• 分子式: C21H30N6O
• 平均质量: 382.5025
• 单一同位素质量: 382.24810961
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2cnc(cc2)C)CCC1)C
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC(C1)c1nnc(n1C)CN1CCCCC1
• InChI: InChI=1S/C21H30N6O/c1-16-8-9-17(13-22-16)21(28)27-12-6-7-18(14-27)20-24-23-19(25(20)2)15-26-10-4-3-5-11-26/h8-9,13,18H,3-7,10-12,14-15H2,1-2H3
• InChIKey: KDDUISSDMUOVQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-5-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-5-({3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.69590557
• LogD (pH = 7.4): 0.62439483
• Log P: 0.74329406
• 摩尔折射率: 111.5267 cm^3
• 极化性: 41.645977 Å^3
• 极化表面积: 67.15 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: 5
• 质子供体: 0
• Log P: 0.94
• LOG S: -2.79
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4