2-methyl-6-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 412524
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(N1CCCC1)C1CCN(C2CCN(Cc3nc(ccc3)C)CC2)CC1
• Canonical SMILES: O=C(N1CCCC1)C1CCN(CC1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H34N4O/c1-18-5-4-6-20(23-18)17-24-13-9-21(10-14-24)25-15-7-19(8-16-25)22(27)26-11-2-3-12-26/h4-6,19,21H,2-3,7-17H2,1H3
• InChIKey: GRYANWRVBGLKOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({4-[4-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 1'-[(6-methyl-2-pyridinyl)methyl]-4-(1-pyrrolidinylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.956165
• LogD (pH = 7.4): -1.2688951
• Log P: 1.055936
• 摩尔折射率: 109.5027 cm^3
• 极化性: 42.737713 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.24
• LOG S: -1.69
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4