2-(2-{1-[3-(2-oxoazepan-1-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)acetamide

• ChemBase编号: 605021
• 分子式: C19H29N5O3
• 平均质量: 375.46526
• 单一同位素质量: 375.22703981
• SMILES: c1(n(CC(=O)N)ccn1)C1CN(C(=O)CCN2C(=O)CCCCC2)CCC1
• Canonical SMILES: NC(=O)Cn1ccnc1C1CCCN(C1)C(=O)CCN1CCCCCC1=O
• InChI: InChI=1S/C19H29N5O3/c20-16(25)14-24-12-8-21-19(24)15-5-4-10-23(13-15)18(27)7-11-22-9-3-1-2-6-17(22)26/h8,12,15H,1-7,9-11,13-14H2,(H2,20,25)
• InChIKey: MZPCBJQXNQLTPR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.686827
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.4159522
• LogD (pH = 7.4): -0.8110959
• Log P: -0.7864692
• 摩尔折射率: 100.5974 cm^3
• 极化性: 38.825047 Å^3
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.57
• LOG S: -2.76
• 极化表面积: 101.53 Å^2
• 可自由旋转的化学键: 6