3-[3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole

• ChemBase编号: 629861
• 分子式: C22H26FN3O3
• 平均质量: 399.4585432
• 单一同位素质量: 399.19581993
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C22H26FN3O3/c1-25-20(16-7-3-4-8-18(16)24-25)22(28)26-11-5-6-15(13-26)21(27)14-9-10-19(29-2)17(23)12-14/h9-10,12,15H,3-8,11,13H2,1-2H3
• InChIKey: QXQCTYAMTJCESM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[3-(3-fluoro-4-methoxybenzoyl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: (3-fluoro-4-methoxyphenyl){1-[(2-methyl-4,5,6,7-tetrahydro-2H-indazol-3-yl)carbonyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.349361
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.9134824
• LogD (pH = 7.4): 2.9135566
• Log P: 2.9135575
• 摩尔折射率: 119.4937 cm^3
• 极化性: 40.417595 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.9
• LOG S: -4.87
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 3