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

• ChemBase编号: 818953
• 分子式: C20H28N6O
• 平均质量: 368.47592
• 单一同位素质量: 368.23245955
• SMILES: n1(c(nnc1CN1CCCCC1)C1CN(C(=O)c2ncccc2)CCC1)C
• Canonical SMILES: Cn1c(nnc1C1CCCN(C1)C(=O)c1ccccn1)CN1CCCCC1
• InChI: InChI=1S/C20H28N6O/c1-24-18(15-25-11-5-2-6-12-25)22-23-19(24)16-8-7-13-26(14-16)20(27)17-9-3-4-10-21-17/h3-4,9-10,16H,2,5-8,11-15H2,1H3
• InChIKey: FMJLNBHBJLWKEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-{3-[4-methyl-5-(piperidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-({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): -0.4127402
• LogD (pH = 7.4): 0.8792491
• Log P: 0.99777424
• 摩尔折射率: 106.5632 cm^3
• 极化性: 39.887436 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: 0.76
• LOG S: -2.54
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 4