2-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-4-(pyrrolidine-1-carbonyl)pyridine

• ChemBase编号: 654198
• 分子式: C21H32N4O
• 平均质量: 356.50498
• 单一同位素质量: 356.25761166
• SMILES: C(=O)(N1CCCC1)c1cc(N2CCC(C3CCN(CC3)C)CC2)ncc1
• Canonical SMILES: CN1CCC(CC1)C1CCN(CC1)c1nccc(c1)C(=O)N1CCCC1
• InChI: InChI=1S/C21H32N4O/c1-23-12-5-17(6-13-23)18-7-14-24(15-8-18)20-16-19(4-9-22-20)21(26)25-10-2-3-11-25/h4,9,16-18H,2-3,5-8,10-15H2,1H3
• InChIKey: KXEWTDRLJFUDTQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 3
• 质子供体: 0
• Log P: 1.54
• LOG S: -3.12

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0792302
• LogD (pH = 7.4): 0.4533551
• Log P: 2.2739413
• 摩尔折射率: 107.4211 cm^3
• 极化性: 40.36522 Å^3
• 极化表面积: 39.68 Å^2