1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one

• ChemBase编号: 508314
• 分子式: C23H28FN3O3
• 平均质量: 413.4851232
• 单一同位素质量: 413.21146999
• SMILES: n1[nH]c(c2c1CCCC2)CCC(=O)N1CC(C(=O)c2cc(c(cc2)OC)F)CCC1
• Canonical SMILES: COc1ccc(cc1F)C(=O)C1CCCN(C1)C(=O)CCc1[nH]nc2c1CCCC2
• InChI: InChI=1S/C23H28FN3O3/c1-30-21-10-8-15(13-18(21)24)23(29)16-5-4-12-27(14-16)22(28)11-9-20-17-6-2-3-7-19(17)25-26-20/h8,10,13,16H,2-7,9,11-12,14H2,1H3,(H,25,26)
• InChIKey: QEHHUPRIGXFGSG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• IUPAC传统名: 1-[3-(3-fluoro-4-methoxybenzoyl)piperidin-1-yl]-3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propan-1-one
• 别名: (3-fluoro-4-methoxyphenyl){1-[3-(4,5,6,7-tetrahydro-2H-indazol-3-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 15.818026
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.0578222
• LogD (pH = 7.4): 3.0586967
• Log P: 3.058708
• 摩尔折射率: 113.0841 cm^3
• 极化性: 42.528847 Å^3
• 极化表面积: 75.29 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: 2.6
• LOG S: -5.12
• 极化表面积: 75.29 Å^2
• 可自由旋转的化学键: 5