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

• ChemBase编号: 418145
• 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(N2CCC(CC2)OC)cc1
• Canonical SMILES: COC1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O3/c1-27-19-6-10-24(11-7-19)20-3-2-17(16-22-20)21(26)25-8-4-18(5-9-25)23-12-14-28-15-13-23/h2-3,16,18-19H,4-15H2,1H3
• InChIKey: YJNIQUYMMMMJGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(4-methoxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(4-methoxypiperidin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[6-(4-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): -1.4482712
• LogD (pH = 7.4): 0.2226965
• Log P: 0.52555895
• 摩尔折射率: 110.5161 cm^3
• 极化性: 41.764996 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: -0.17
• LOG S: -3.2
• 极化表面积: 58.14 Å^2
• 可自由旋转的化学键: 4