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

• ChemBase编号: 502697
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CC(OC)CCC2)cc1
• Canonical SMILES: COC1CCCN(C1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-27-19-3-2-8-25(16-19)20-5-4-17(15-22-20)21(26)24-9-6-18(7-10-24)23-11-13-28-14-12-23/h4-5,15,18-19H,2-3,6-14,16H2,1H3
• InChIKey: VLPXNHFLZDTIFD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.98686254
• LogD (pH = 7.4): 0.68026567
• Log P: 0.9829619
• 摩尔折射率: 110.2953 cm^3
• 极化性: 41.76492 Å^3
• 极化表面积: 58.14 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: 5
• 质子供体: 0
• Log P: -0.25
• LOG S: -3.13
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4