N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-(1H-indazol-3-yl)-N-(2-methoxyethyl)acetamide

• ChemBase编号: 487032
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1c(CC(=O)N(CC2CN(C3Cc4c(C3)cccc4)CCC2)CCOC)c2c([nH]1)cccc2
• Canonical SMILES: COCCN(C(=O)Cc1n[nH]c2c1cccc2)CC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C27H34N4O2/c1-33-14-13-31(27(32)17-26-24-10-4-5-11-25(24)28-29-26)19-20-7-6-12-30(18-20)23-15-21-8-2-3-9-22(21)16-23/h2-5,8-11,20,23H,6-7,12-19H2,1H3,(H,28,29)
• InChIKey: CTBSGMIAJUJMKH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-(1H-indazol-3-yl)-N-(2-methoxyethyl)acetamide
• IUPAC传统名: N-{[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]methyl}-2-(1H-indazol-3-yl)-N-(2-methoxyethyl)acetamide
• 别名: N-{[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]methyl}-2-(1H-indazol-3-yl)-N-(2-methoxyethyl)acetamide

理论计算性质

JChem

• Acid pKa: 11.714907
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.17462313
• LogD (pH = 7.4): 1.4736968
• Log P: 3.5550938
• 摩尔折射率: 132.1855 cm^3
• 极化性: 51.850426 Å^3
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.22
• LOG S: -5.0
• 极化表面积: 61.46 Å^2
• 可自由旋转的化学键: 7