2-methyl-6-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 610772
• 分子式: C19H25N3
• 平均质量: 295.4219
• 单一同位素质量: 295.20484782
• SMILES: N1(Cc2nc(ccc2)C)C(CCc2ncccc2)CCCC1
• Canonical SMILES: Cc1cccc(n1)CN1CCCCC1CCc1ccccn1
• InChI: InChI=1S/C19H25N3/c1-16-7-6-9-18(21-16)15-22-14-5-3-10-19(22)12-11-17-8-2-4-13-20-17/h2,4,6-9,13,19H,3,5,10-12,14-15H2,1H3
• InChIKey: YZMTYPLJNLWPEV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({2-[2-(pyridin-2-yl)ethyl]piperidin-1-yl}methyl)pyridine
• 别名: 2-methyl-6-{[2-(2-pyridin-2-ylethyl)piperidin-1-yl]methyl}pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.16105457
• LogD (pH = 7.4): 1.9582293
• Log P: 2.933892
• 摩尔折射率: 89.7132 cm^3
• 极化性: 35.378994 Å^3
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.74
• LOG S: -1.39
• 极化表面积: 29.02 Å^2
• 可自由旋转的化学键: 5