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

• ChemBase编号: 781236
• 分子式: C17H27N3
• 平均质量: 273.41638
• 单一同位素质量: 273.22049788
• SMILES: N1(c2cc(ncc2)C)CCC(CN2CCCCC2)CC1
• Canonical SMILES: Cc1nccc(c1)N1CCC(CC1)CN1CCCCC1
• InChI: InChI=1S/C17H27N3/c1-15-13-17(5-8-18-15)20-11-6-16(7-12-20)14-19-9-3-2-4-10-19/h5,8,13,16H,2-4,6-7,9-12,14H2,1H3
• InChIKey: SCQDETWIDNFZBJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
• IUPAC传统名: 2-methyl-4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
• 别名: 2-methyl-4-[4-(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): -2.594861
• LogD (pH = 7.4): -1.7204152
• Log P: 2.3327603
• 摩尔折射率: 85.3323 cm^3
• 极化性: 32.67658 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: 3.2
• LOG S: -2.92
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3