1-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one

• ChemBase编号: 712667
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(nn(c2c1CCCC2)C)C(=O)N1CCC(CC1)(C(=O)C)c1ccccc1
• Canonical SMILES: CC(=O)C1(CCN(CC1)C(=O)c1nn(c2c1CCCC2)C)c1ccccc1
• InChI: InChI=1S/C22H27N3O2/c1-16(26)22(17-8-4-3-5-9-17)12-14-25(15-13-22)21(27)20-18-10-6-7-11-19(18)24(2)23-20/h3-5,8-9H,6-7,10-15H2,1-2H3
• InChIKey: WUDMQAOXPCCMQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(1-methyl-4,5,6,7-tetrahydro-1H-indazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethan-1-one
• IUPAC传统名: 1-[1-(1-methyl-4,5,6,7-tetrahydroindazole-3-carbonyl)-4-phenylpiperidin-4-yl]ethanone
• 别名: 1-{1-[(1-methyl-4,5,6,7-tetrahydro-1H-indazol-3-yl)carbonyl]-4-phenyl-4-piperidinyl}ethanone

理论计算性质

JChem

• Acid pKa: 18.935661
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.393848
• LogD (pH = 7.4): 3.3938508
• Log P: 3.393851
• 摩尔折射率: 117.5039 cm^3
• 极化性: 40.046898 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 1.79
• LOG S: -3.39
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 3