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

• ChemBase编号: 345910
• 分子式: C20H31N5O2
• 平均质量: 373.49244
• 单一同位素质量: 373.24777526
• SMILES: C(=O)(N1CCC(N2CCOCC2)CC1)c1cnc(N2CCN(CC2)C)cc1
• Canonical SMILES: CN1CCN(CC1)c1ccc(cn1)C(=O)N1CCC(CC1)N1CCOCC1
• InChI: InChI=1S/C20H31N5O2/c1-22-8-10-24(11-9-22)19-3-2-17(16-21-19)20(26)25-6-4-18(5-7-25)23-12-14-27-15-13-23/h2-3,16,18H,4-15H2,1H3
• InChIKey: HMWABRHAWKBQTN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• IUPAC传统名: 4-{1-[6-(4-methylpiperazin-1-yl)pyridine-3-carbonyl]piperidin-4-yl}morpholine
• 别名: 4-(1-{[6-(4-methylpiperazin-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): -3.3959756
• LogD (pH = 7.4): -0.19759987
• Log P: 0.41149247
• 摩尔折射率: 108.0907 cm^3
• 极化性: 40.74824 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: -0.32
• LOG S: -2.96
• 极化表面积: 52.15 Å^2
• 可自由旋转的化学键: 3