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

• ChemBase编号: 395071
• 分子式: C23H27FN4O
• 平均质量: 394.4850832
• 单一同位素质量: 394.21688972
• SMILES: c1(n[nH]c2c1cccc2)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1n[nH]c2c1cccc2)C
• InChI: InChI=1S/C23H27FN4O/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/h2-9,18H,10-16H2,1H3,(H,25,26)
• InChIKey: VMQYHPQMLPEJTA-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-1H-indazole-3-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1H-indazole-3-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1H-indazole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 10.226274
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.4510252
• LogD (pH = 7.4): 2.0685782
• Log P: 3.3820527
• 摩尔折射率: 114.426 cm^3
• 极化性: 44.02397 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: 3.47
• LOG S: -4.9
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 6