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

• ChemBase编号: 411084
• 分子式: C20H30N4O2
• 平均质量: 358.4778
• 单一同位素质量: 358.23687622
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2C(CCC2)C)cc1
• Canonical SMILES: CC1CCCN1c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H30N4O2/c1-16-3-2-8-24(16)19-5-4-17(15-21-19)20(25)23-9-6-18(7-10-23)22-11-13-26-14-12-22/h4-5,15-16,18H,2-3,6-14H2,1H3
• InChIKey: VQZCUWLHXSPSFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(2-methylpyrrolidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(2-methylpyrrolidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[6-(2-methylpyrrolidin-1-yl)pyridin-3-yl]carbonyl}piperidin-4-yl)morpholine

理论计算性质

JChem

• 极化性: 39.2199 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5822078
• LogD (pH = 7.4): 1.0840697
• Log P: 1.3867453
• 摩尔折射率: 104.0004 cm^3

Provided by Chembridge

• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 0.78
• LOG S: -2.48