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

• ChemBase编号: 314094
• 分子式: C16H25N3
• 平均质量: 259.3898
• 单一同位素质量: 259.20484782
• SMILES: C1(c2ncc(cc2)C)(CN2CCCC2)CCNCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCNCC1)CN1CCCC1
• InChI: InChI=1S/C16H25N3/c1-14-4-5-15(18-12-14)16(6-8-17-9-7-16)13-19-10-2-3-11-19/h4-5,12,17H,2-3,6-11,13H2,1H3
• InChIKey: HKLMAUARBDVQHE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• IUPAC传统名: 5-methyl-2-[4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• 别名: 5-methyl-2-[4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -4.7168264
• LogD (pH = 7.4): -2.7250893
• Log P: 1.8937299
• 摩尔折射率: 79.5089 cm^3
• 极化性: 31.151922 Å^3
• 极化表面积: 28.16 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: 3
• 质子供体: 1
• Log P: 1.61
• LOG S: -1.46
• 极化表面积: 28.16 Å^2
• 可自由旋转的化学键: 3