4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 865530
• 分子式: C18H29N5O3
• 平均质量: 363.45456
• 单一同位素质量: 363.22703981
• SMILES: c1c(N2CC(OCC2)CCNC(=O)C2(CCNCC2)C)cnn(c1=O)C
• Canonical SMILES: O=C(C1(C)CCNCC1)NCCC1OCCN(C1)c1cnn(c(=O)c1)C
• InChI: InChI=1S/C18H29N5O3/c1-18(4-7-19-8-5-18)17(25)20-6-3-15-13-23(9-10-26-15)14-11-16(24)22(2)21-12-14/h11-12,15,19H,3-10,13H2,1-2H3,(H,20,25)
• InChIKey: UZSSCGAJEFFOAI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydropyridazin-4-yl)morpholin-2-yl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 4-methyl-N-{2-[4-(1-methyl-6-oxopyridazin-4-yl)morpholin-2-yl]ethyl}piperidine-4-carboxamide
• 别名: 4-methyl-N-{2-[4-(1-methyl-6-oxo-1,6-dihydro-4-pyridazinyl)-2-morpholinyl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.573268
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.0399113
• LogD (pH = 7.4): -3.435318
• Log P: -0.81499225
• 摩尔折射率: 100.4881 cm^3
• 极化性: 37.993134 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: -0.32
• LOG S: -2.89
• 极化表面积: 88.49 Å^2
• 可自由旋转的化学键: 5