1-{2-[ethyl(phenyl)carbamoyl]ethyl}-4-(piperidin-1-yl)piperidine-4-carboxamide

• ChemBase编号: 758687
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: C1(N2CCCCC2)(C(=O)N)CCN(CCC(=O)N(c2ccccc2)CC)CC1
• Canonical SMILES: CCN(c1ccccc1)C(=O)CCN1CCC(CC1)(N1CCCCC1)C(=O)N
• InChI: InChI=1S/C22H34N4O2/c1-2-26(19-9-5-3-6-10-19)20(27)11-16-24-17-12-22(13-18-24,21(23)28)25-14-7-4-8-15-25/h3,5-6,9-10H,2,4,7-8,11-18H2,1H3,(H2,23,28)
• InChIKey: BHUSNENWJKYOBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[ethyl(phenyl)carbamoyl]ethyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• IUPAC传统名: 1-{2-[ethyl(phenyl)carbamoyl]ethyl}-4-(piperidin-1-yl)piperidine-4-carboxamide
• 别名: 1'-{3-[ethyl(phenyl)amino]-3-oxopropyl}-1,4'-bipiperidine-4'-carboxamide

理论计算性质

JChem

• 摩尔折射率: 112.4536 cm^3
• 极化性: 43.79425 Å^3
• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true
• Acid pKa: 15.969609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.3205705
• LogD (pH = 7.4): -0.6667309
• Log P: 1.3367015

Provided by Chembridge

• 极化表面积: 69.88 Å^2
• 可自由旋转的化学键: 7
• 质子受体: 4
• 质子供体: 1
• Log P: 2.23
• LOG S: -3.93