1-methyl-3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indazole

• ChemBase编号: 817792
• 分子式: C20H28N4O2
• 平均质量: 356.46192
• 单一同位素质量: 356.22122616
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)C(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C20H28N4O2/c1-15(23-11-13-26-14-12-23)16-7-9-24(10-8-16)20(25)19-17-5-3-4-6-18(17)22(2)21-19/h3-6,15-16H,7-14H2,1-2H3
• InChIKey: YWPCOBXQLFLFQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}-1H-indazole
• IUPAC传统名: 1-methyl-3-{4-[1-(morpholin-4-yl)ethyl]piperidine-1-carbonyl}indazole
• 别名: 1-methyl-3-{[4-(1-morpholin-4-ylethyl)piperidin-1-yl]carbonyl}-1H-indazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.8032196
• LogD (pH = 7.4): 0.9701903
• Log P: 1.789308
• 摩尔折射率: 113.5513 cm^3
• 极化性: 40.265152 Å^3
• 极化表面积: 50.6 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: 4
• 质子供体: 0
• Log P: 0.51
• LOG S: -2.23
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 3