ethyl 1-(5-methyl-1H-indazole-3-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate

• ChemBase编号: 387033
• 分子式: C23H31N3O4
• 平均质量: 413.50994
• 单一同位素质量: 413.23145649
• SMILES: c1(n[nH]c2c1cc(cc2)C)C(=O)N1CCC(C(=O)OCC)(CC2OCCCC2)CC1
• Canonical SMILES: CCOC(=O)C1(CCN(CC1)C(=O)c1n[nH]c2c1cc(C)cc2)CC1CCCCO1
• InChI: InChI=1S/C23H31N3O4/c1-3-29-22(28)23(15-17-6-4-5-13-30-17)9-11-26(12-10-23)21(27)20-18-14-16(2)7-8-19(18)24-25-20/h7-8,14,17H,3-6,9-13,15H2,1-2H3,(H,24,25)
• InChIKey: BJHQAZUCZAUKNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-(5-methyl-1H-indazole-3-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-(5-methyl-1H-indazole-3-carbonyl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(5-methyl-1H-indazol-3-yl)carbonyl]-4-(tetrahydro-2H-pyran-2-ylmethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 10.389412
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1865427
• LogD (pH = 7.4): 3.1861145
• Log P: 3.1865485
• 摩尔折射率: 115.1078 cm^3
• 极化性: 45.031948 Å^3
• 极化表面积: 84.52 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: 5
• 质子供体: 1
• Log P: 3.06
• LOG S: -5.59
• 极化表面积: 84.52 Å^2
• 可自由旋转的化学键: 4