3-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one

• ChemBase编号: 402849
• 分子式: C21H32N4O3
• 平均质量: 388.50378
• 单一同位素质量: 388.2474409
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CC(CCC(=O)N2CCOCC2)CCC1
• Canonical SMILES: O=C(N1CCOCC1)CCC1CCCN(C1)C(=O)c1nn(c2c1CCCC2)C
• InChI: InChI=1S/C21H32N4O3/c1-23-18-7-3-2-6-17(18)20(22-23)21(27)25-10-4-5-16(15-25)8-9-19(26)24-11-13-28-14-12-24/h16H,2-15H2,1H3
• InChIKey: COJFBDMUFCZYHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• IUPAC传统名: 3-[1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)piperidin-3-yl]-1-(morpholin-4-yl)propan-1-one
• 别名: 1-methyl-3-{[3-(3-morpholin-4-yl-3-oxopropyl)piperidin-1-yl]carbonyl}-4,5,6,7-tetrahydro-1H-indazole

理论计算性质

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.5074369
• LogD (pH = 7.4): 1.5074401
• Log P: 1.5074401
• 摩尔折射率: 119.146 cm^3
• 极化性: 40.801277 Å^3
• 极化表面积: 67.67 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 0.45
• LOG S: -2.42
• 极化表面积: 67.67 Å^2