2-(2-{1-[4-(4-chlorophenyl)butanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 556988
• 分子式: C20H25ClN4O2
• 平均质量: 388.8911
• 单一同位素质量: 388.16660374
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCCc2ccc(Cl)cc2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H25ClN4O2/c21-17-8-6-15(7-9-17)3-1-5-19(27)24-11-2-4-16(13-24)20-23-10-12-25(20)14-18(22)26/h6-10,12,16H,1-5,11,13-14H2,(H2,22,26)
• InChIKey: SVJOAUSQYJNUCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{1-[4-(4-chlorophenyl)butanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide
• IUPAC传统名: 2-(2-{1-[4-(4-chlorophenyl)butanoyl]piperidin-3-yl}imidazol-1-yl)acetamide
• 别名: 2-(2-{1-[4-(4-chlorophenyl)butanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 15.686827
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.4400238
• LogD (pH = 7.4): 2.0448802
• Log P: 2.0695066
• 摩尔折射率: 104.8292 cm^3
• 极化性: 40.5628 Å^3
• 极化表面积: 81.22 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: 3
• 质子供体: 1
• Log P: 1.83
• LOG S: -3.6
• 极化表面积: 81.22 Å^2
• 可自由旋转的化学键: 7