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

• ChemBase编号: 426174
• 分子式: C22H25N3O4
• 平均质量: 395.4516
• 单一同位素质量: 395.1845063
• SMILES: c1(n(nc2c1CCCC2)C)C(=O)N1CC(C(=O)c2cc3c(OCO3)cc2)CCC1
• Canonical SMILES: O=C(c1ccc2c(c1)OCO2)C1CCCN(C1)C(=O)c1n(C)nc2c1CCCC2
• InChI: InChI=1S/C22H25N3O4/c1-24-20(16-6-2-3-7-17(16)23-24)22(27)25-10-4-5-15(12-25)21(26)14-8-9-18-19(11-14)29-13-28-18/h8-9,11,15H,2-7,10,12-13H2,1H3
• InChIKey: USFFLQFUJUHJPX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydro-2H-indazole
• IUPAC传统名: 3-[3-(2H-1,3-benzodioxole-5-carbonyl)piperidine-1-carbonyl]-2-methyl-4,5,6,7-tetrahydroindazole
• 别名: 1,3-benzodioxol-5-yl{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: 16.392044
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5516853
• LogD (pH = 7.4): 2.5517592
• Log P: 2.5517602
• 摩尔折射率: 118.581 cm^3
• 极化性: 40.68899 Å^3
• 极化表面积: 73.66 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: 6
• 质子供体: 0
• Log P: 2.5
• LOG S: -4.0
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 3