3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 453873
• 分子式: C20H27FN4O
• 平均质量: 358.4529832
• 单一同位素质量: 358.21688972
• SMILES: c1(n(ccn1)CC)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: CCn1ccnc1CN1CCCC(C1)CCC(=O)Nc1ccccc1F
• InChI: InChI=1S/C20H27FN4O/c1-2-25-13-11-22-19(25)15-24-12-5-6-16(14-24)9-10-20(26)23-18-8-4-3-7-17(18)21/h3-4,7-8,11,13,16H,2,5-6,9-10,12,14-15H2,1H3,(H,23,26)
• InChIKey: SEHGMIFYTWUUQE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[(1-ethylimidazol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[(1-ethyl-1H-imidazol-2-yl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.974422
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.99703175
• LogD (pH = 7.4): 2.5012426
• Log P: 2.8110614
• 摩尔折射率: 102.5025 cm^3
• 极化性: 38.562828 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 2.33
• LOG S: -4.65
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 6