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

• ChemBase编号: 361184
• 分子式: C25H29FN4O
• 平均质量: 420.5223632
• 单一同位素质量: 420.23253979
• SMILES: c1(C(=O)N(CC2CCN(CCc3ccc(F)cc3)CC2)C)cn(nc1)c1ccccc1
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)c1cnn(c1)c1ccccc1)C
• InChI: InChI=1S/C25H29FN4O/c1-28(25(31)22-17-27-30(19-22)24-5-3-2-4-6-24)18-21-12-15-29(16-13-21)14-11-20-7-9-23(26)10-8-20/h2-10,17,19,21H,11-16,18H2,1H3
• InChIKey: ZFRBJSOZNAUWRD-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-1-phenyl-1H-pyrazole-4-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methyl-1-phenylpyrazole-4-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-N-methyl-1-phenyl-1H-pyrazole-4-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.82781065
• LogD (pH = 7.4): 2.4459202
• Log P: 4.0003
• 摩尔折射率: 123.1446 cm^3
• 极化性: 46.781204 Å^3
• 极化表面积: 41.37 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: 4
• 质子供体: 0
• Log P: 3.92
• LOG S: -5.52
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7