N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-indazole-3-carboxamide

• ChemBase编号: 657637
• 分子式: C24H29FN4O
• 平均质量: 408.5116632
• 单一同位素质量: 408.23253979
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(C(=O)c1n[nH]c2c1cccc2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H29FN4O/c1-2-29(24(30)23-21-10-3-4-11-22(21)26-27-23)17-19-8-6-13-28(16-19)14-12-18-7-5-9-20(25)15-18/h3-5,7,9-11,15,19H,2,6,8,12-14,16-17H2,1H3,(H,26,27)
• InChIKey: BIEOHVAIRCKHAW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.208194
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1101756
• LogD (pH = 7.4): 2.8524745
• Log P: 3.8665812
• 摩尔折射率: 119.0758 cm^3
• 极化性: 45.86746 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: 4.0
• LOG S: -5.27
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6