5-methyl-2-[1-(oxolane-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine

• ChemBase编号: 620137
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(N1CCC(c2ncc(cc2)C)(CN2CCCC2)CC1)C1COCC1
• Canonical SMILES: Cc1ccc(nc1)C1(CCN(CC1)C(=O)C1COCC1)CN1CCCC1
• InChI: InChI=1S/C21H31N3O2/c1-17-4-5-19(22-14-17)21(16-23-9-2-3-10-23)7-11-24(12-8-21)20(25)18-6-13-26-15-18/h4-5,14,18H,2-3,6-13,15-16H2,1H3
• InChIKey: JBPPAWLWZAKCPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-[1-(oxolane-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• IUPAC传统名: 5-methyl-2-[1-(oxolane-3-carbonyl)-4-(pyrrolidin-1-ylmethyl)piperidin-4-yl]pyridine
• 别名: 5-methyl-2-[4-(pyrrolidin-1-ylmethyl)-1-(tetrahydrofuran-3-ylcarbonyl)piperidin-4-yl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.6533859
• LogD (pH = 7.4): -0.16093074
• Log P: 1.6360168
• 摩尔折射率: 103.0705 cm^3
• 极化性: 40.056084 Å^3
• 极化表面积: 45.67 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: 1.52
• LOG S: -3.1
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4