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

• ChemBase编号: 438391
• 分子式: C21H33N5O2
• 平均质量: 387.51902
• 单一同位素质量: 387.26342532
• SMILES: N1(c2ncc(C(=O)N3CCC(N4CCOCC4)CC3)cc2)CC(N(CC1)C)C
• Canonical SMILES: CN1CCN(CC1C)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C21H33N5O2/c1-17-16-26(10-9-23(17)2)20-4-3-18(15-22-20)21(27)25-7-5-19(6-8-25)24-11-13-28-14-12-24/h3-4,15,17,19H,5-14,16H2,1-2H3
• InChIKey: JAWHQYKZZYYTSY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• LogD (pH = 5.5): -3.241821
• LogD (pH = 7.4): 0.05851196
• Log P: 0.8280675
• 摩尔折射率: 112.5095 cm^3
• 极化性: 42.587708 Å^3
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 6
• 质子供体: 0

Provided by Chembridge

• Log P: 0.17
• LOG S: -3.48
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 5
• 质子供体: 0