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

• ChemBase编号: 449705
• 分子式: C25H31FN4O
• 平均质量: 422.5382432
• 单一同位素质量: 422.24818985
• SMILES: n1c([nH]c2c1cccc2)CCC(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: Fc1ccc(cc1)CCN1CCC(CC1)CN(C(=O)CCc1nc2c([nH]1)cccc2)C
• InChI: InChI=1S/C25H31FN4O/c1-29(25(31)11-10-24-27-22-4-2-3-5-23(22)28-24)18-20-13-16-30(17-14-20)15-12-19-6-8-21(26)9-7-19/h2-9,20H,10-18H2,1H3,(H,27,28)
• InChIKey: SNUCYWURUPFUCR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.824833
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.08490546
• LogD (pH = 7.4): 1.9327029
• Log P: 3.491084
• 摩尔折射率: 121.7712 cm^3
• 极化性: 47.920624 Å^3
• 极化表面积: 52.23 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: 3
• 质子供体: 1
• Log P: 3.23
• LOG S: -5.31
• 极化表面积: 52.23 Å^2
• 可自由旋转的化学键: 8