2-methyl-6-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine

• ChemBase编号: 505595
• 分子式: C22H34N4O
• 平均质量: 370.53156
• 单一同位素质量: 370.27326173
• SMILES: C(=O)(C1CN(C2CCN(Cc3nc(ccc3)C)CC2)CCC1)N1CCCC1
• Canonical SMILES: O=C(N1CCCC1)C1CCCN(C1)C1CCN(CC1)Cc1cccc(n1)C
• InChI: InChI=1S/C22H34N4O/c1-18-6-4-8-20(23-18)17-24-14-9-21(10-15-24)26-13-5-7-19(16-26)22(27)25-11-2-3-12-25/h4,6,8,19,21H,2-3,5,7,9-17H2,1H3
• InChIKey: AJRIIOUCXFFKJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• IUPAC传统名: 2-methyl-6-({4-[3-(pyrrolidine-1-carbonyl)piperidin-1-yl]piperidin-1-yl}methyl)pyridine
• 别名: 1'-[(6-methylpyridin-2-yl)methyl]-3-(pyrrolidin-1-ylcarbonyl)-1,4'-bipiperidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.8467014
• LogD (pH = 7.4): -1.3894392
• Log P: 1.2118435
• 摩尔折射率: 109.3487 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: 1.8
• LOG S: -2.14
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 4