N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(1H-indazol-3-yl)-N-methylacetamide

• ChemBase编号: 736261
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: n1c(CC(=O)N(CC2CCN(CCc3cc(F)ccc3)CC2)C)c2c([nH]1)cccc2
• Canonical SMILES: Fc1cccc(c1)CCN1CCC(CC1)CN(C(=O)Cc1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C24H29FN4O/c1-28(24(30)16-23-21-7-2-3-8-22(21)26-27-23)17-19-10-13-29(14-11-19)12-9-18-5-4-6-20(25)15-18/h2-8,15,19H,9-14,16-17H2,1H3,(H,26,27)
• InChIKey: FTIXMGMPLOZKCE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(1H-indazol-3-yl)-N-methylacetamide
• IUPAC传统名: N-({1-[2-(3-fluorophenyl)ethyl]piperidin-4-yl}methyl)-2-(1H-indazol-3-yl)-N-methylacetamide
• 别名: N-({1-[2-(3-fluorophenyl)ethyl]-4-piperidinyl}methyl)-2-(1H-indazol-3-yl)-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 11.712594
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.67437166
• LogD (pH = 7.4): 2.4127092
• Log P: 3.603559
• 摩尔折射率: 118.4774 cm^3
• 极化性: 46.07127 Å^3
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -4.77
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 7