N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(4-methyl-1H-imidazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 401447
• 分子式: C27H34FN5O
• 平均质量: 463.5901632
• 单一同位素质量: 463.27473895
• SMILES: n1c([nH]cc1C)CCNC1CCN(c2ccc(CC(=O)NCCc3cc(F)ccc3)cc2)CC1
• Canonical SMILES: O=C(Cc1ccc(cc1)N1CCC(CC1)NCCc1[nH]cc(n1)C)NCCc1cccc(c1)F
• InChI: InChI=1S/C27H34FN5O/c1-20-19-31-26(32-20)10-14-29-24-11-15-33(16-12-24)25-7-5-22(6-8-25)18-27(34)30-13-9-21-3-2-4-23(28)17-21/h2-8,17,19,24,29H,9-16,18H2,1H3,(H,30,34)(H,31,32)
• InChIKey: BHSSSXPFRXGPJW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(4-methyl-1H-imidazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(4-methyl-1H-imidazol-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: N-[2-(3-fluorophenyl)ethyl]-2-[4-(4-{[2-(4-methyl-1H-imidazol-2-yl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 14.798702
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.253123
• LogD (pH = 7.4): 0.57361203
• Log P: 2.9829183
• 摩尔折射率: 134.4388 cm^3
• 极化性: 51.06792 Å^3
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.41
• LOG S: -6.54
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 10