N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

• ChemBase编号: 509894
• 分子式: C23H31FN4O
• 平均质量: 398.5168432
• 单一同位素质量: 398.24818985
• SMILES: c1([nH]nc2c1CCCC2)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1[nH]nc2c1CCCC2)C
• InChI: InChI=1S/C23H31FN4O/c1-27(23(29)22-20-4-2-3-5-21(20)25-26-22)16-18-11-14-28(15-12-18)13-10-17-6-8-19(24)9-7-17/h6-9,18H,2-5,10-16H2,1H3,(H,25,26)
• InChIKey: ADEJPYHQKCCSNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 11.352207
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.29225844
• LogD (pH = 7.4): 1.9104247
• Log P: 3.4648366
• 摩尔折射率: 115.4062 cm^3
• 极化性: 43.001972 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.2
• LOG S: -5.12
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6