2-methyl-4-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine

• ChemBase编号: 652468
• 分子式: C17H27N3
• 平均质量: 273.41638
• 单一同位素质量: 273.22049788
• SMILES: N1(c2cc(ncc2)C)CC(CN2CCCCC2)CCC1
• Canonical SMILES: Cc1nccc(c1)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H27N3/c1-15-12-17(7-8-18-15)20-11-5-6-16(14-20)13-19-9-3-2-4-10-19/h7-8,12,16H,2-6,9-11,13-14H2,1H3
• InChIKey: JBBWIJFLXRSYES-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
• IUPAC传统名: 2-methyl-4-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
• 别名: 2-methyl-4-[3-(1-piperidinylmethyl)-1-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.494062
• LogD (pH = 7.4): -1.1518779
• Log P: 2.3743172
• 摩尔折射率: 85.2335 cm^3
• 极化性: 32.676567 Å^3
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.17
• LOG S: -2.89
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3