3-(1H-1,3-benzodiazol-1-yl)-N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-N-methylpropanamide

• ChemBase编号: 521138
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: n1cn(c2c1cccc2)CCC(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCn1cnc2c1cccc2)C
• InChI: InChI=1S/C25H31FN4O/c1-28(25(31)13-17-30-19-27-23-4-2-3-5-24(23)30)18-21-11-15-29(16-12-21)14-10-20-6-8-22(26)9-7-20/h2-9,19,21H,10-18H2,1H3
• InChIKey: VYJGOACNRFKUPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.0052143917
• LogD (pH = 7.4): 1.9211377
• Log P: 3.4818287
• 摩尔折射率: 122.1179 cm^3
• 极化性: 47.920895 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.82
• LOG S: -4.74
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 8