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

• ChemBase编号: 624442
• 分子式: C16H25N3
• 平均质量: 259.3898
• 单一同位素质量: 259.20484782
• SMILES: N1(c2ccncc2)CCC(CN2CCCCC2)CC1
• Canonical SMILES: C1CCN(CC1)CC1CCN(CC1)c1ccncc1
• InChI: InChI=1S/C16H25N3/c1-2-10-18(11-3-1)14-15-6-12-19(13-7-15)16-4-8-17-9-5-16/h4-5,8-9,15H,1-3,6-7,10-14H2
• InChIKey: HKEYTJALMVHTNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
• IUPAC传统名: 4-[4-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine
• 别名: 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): -2.2611933
• LogD (pH = 7.4): -1.4357736
• Log P: 2.2013903
• 摩尔折射率: 80.7408 cm^3
• 极化性: 30.909626 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: 2.74
• LOG S: -2.42
• 极化表面积: 19.37 Å^2
• 可自由旋转的化学键: 3