3-[1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide

• ChemBase编号: 614913
• 分子式: C22H30N4O3
• 平均质量: 398.4986
• 单一同位素质量: 398.23179084
• SMILES: c1(nn(c2c1cccc2)C)C(=O)N1CCC(CC1)CCC(=O)NCC1OCCC1
• Canonical SMILES: O=C(NCC1CCCO1)CCC1CCN(CC1)C(=O)c1nn(c2c1cccc2)C
• InChI: InChI=1S/C22H30N4O3/c1-25-19-7-3-2-6-18(19)21(24-25)22(28)26-12-10-16(11-13-26)8-9-20(27)23-15-17-5-4-14-29-17/h2-3,6-7,16-17H,4-5,8-15H2,1H3,(H,23,27)
• InChIKey: BDVVWQCUWHUVGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(1-methyl-1H-indazole-3-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• IUPAC传统名: 3-[1-(1-methylindazole-3-carbonyl)piperidin-4-yl]-N-(oxolan-2-ylmethyl)propanamide
• 别名: 3-{1-[(1-methyl-1H-indazol-3-yl)carbonyl]piperidin-4-yl}-N-(tetrahydrofuran-2-ylmethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.5364895
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6454295
• LogD (pH = 7.4): 1.6454297
• Log P: 1.6454297
• 摩尔折射率: 122.3205 cm^3
• 极化性: 43.630333 Å^3
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.36
• LOG S: -3.11
• 极化表面积: 76.46 Å^2
• 可自由旋转的化学键: 6