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

• ChemBase编号: 612937
• 分子式: C21H32N4O2
• 平均质量: 372.50438
• 单一同位素质量: 372.25252628
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2C(C)CCCC2)cc1
• Canonical SMILES: O=C(c1ccc(nc1)N1CCCCC1C)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H32N4O2/c1-17-4-2-3-9-25(17)20-6-5-18(16-22-20)21(26)24-10-7-19(8-11-24)23-12-14-27-15-13-23/h5-6,16-17,19H,2-4,7-15H2,1H3
• InChIKey: RHKGGTGQGYOBEL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 3
• 质子受体: 4
• 质子供体: 0
• Log P: 1.35
• LOG S: -3.07
• 极化表面积: 48.91 Å^2

JChem

• 里宾斯基五规则: true
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.13764185
• LogD (pH = 7.4): 1.5286382
• Log P: 1.8313141
• 摩尔折射率: 108.6014 cm^3
• 极化性: 41.059616 Å^3
• 极化表面积: 48.91 Å^2
• 可自由旋转的化学键: 3