2-(3,3-diethylpyrrolidin-1-yl)-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 532543
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)c2cnc(N3CC(CC3)(CC)CC)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(nc1)N1CCC(C1)(CC)CC
• InChI: InChI=1S/C21H33N3O2/c1-4-21(5-2)10-12-24(16-21)19-9-8-18(13-22-19)20(25)23-11-6-7-17(14-23)15-26-3/h8-9,13,17H,4-7,10-12,14-16H2,1-3H3
• InChIKey: SGWGRKXCDSHWGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,3-diethylpyrrolidin-1-yl)-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-(3,3-diethylpyrrolidin-1-yl)-5-[3-(methoxymethyl)piperidine-1-carbonyl]pyridine
• 别名: 2-(3,3-diethylpyrrolidin-1-yl)-5-{[3-(methoxymethyl)piperidin-1-yl]carbonyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.170924
• LogD (pH = 7.4): 3.2561088
• Log P: 3.2573192
• 摩尔折射率: 106.3224 cm^3
• 极化性: 40.258778 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.87
• LOG S: -4.27
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 6