N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

• ChemBase编号: 350174
• 分子式: C21H29N5O2
• 平均质量: 383.48726
• 单一同位素质量: 383.23212519
• SMILES: C(=O)(N1CC(Cn2cncc2)CCC1)Nc1cc(CCC(=O)N(C)C)ccc1
• Canonical SMILES: O=C(N(C)C)CCc1cccc(c1)NC(=O)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C21H29N5O2/c1-24(2)20(27)9-8-17-5-3-7-19(13-17)23-21(28)26-11-4-6-18(15-26)14-25-12-10-22-16-25/h3,5,7,10,12-13,16,18H,4,6,8-9,11,14-15H2,1-2H3,(H,23,28)
• InChIKey: DJUGMMQJGFUIEH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide
• IUPAC传统名: N-{3-[2-(dimethylcarbamoyl)ethyl]phenyl}-3-(imidazol-1-ylmethyl)piperidine-1-carboxamide
• 别名: N-{3-[3-(dimethylamino)-3-oxopropyl]phenyl}-3-(1H-imidazol-1-ylmethyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.364867
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.93214595
• LogD (pH = 7.4): 1.3963567
• Log P: 1.4647353
• 摩尔折射率: 111.007 cm^3
• 极化性: 41.648666 Å^3
• 极化表面积: 70.47 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: 3
• 质子供体: 1
• Log P: 0.46
• LOG S: -2.39
• 极化表面积: 70.47 Å^2
• 可自由旋转的化学键: 6