1-[1-(2-carbamoylethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide

• ChemBase编号: 832997
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: N1(CC(C(=O)NCCc2ccccc2)CCC1)C1CCN(CCC(=O)N)CC1
• Canonical SMILES: NC(=O)CCN1CCC(CC1)N1CCCC(C1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C22H34N4O2/c23-21(27)11-16-25-14-9-20(10-15-25)26-13-4-7-19(17-26)22(28)24-12-8-18-5-2-1-3-6-18/h1-3,5-6,19-20H,4,7-17H2,(H2,23,27)(H,24,28)
• InChIKey: GHKYXUGJAGAEJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[1-(2-carbamoylethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• IUPAC传统名: 1-[1-(2-carbamoylethyl)piperidin-4-yl]-N-(2-phenylethyl)piperidine-3-carboxamide
• 别名: 1'-(3-amino-3-oxopropyl)-N-(2-phenylethyl)-1,4'-bipiperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.894697
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -4.575547
• LogD (pH = 7.4): -2.2292562
• Log P: 0.7839149
• 摩尔折射率: 112.3598 cm^3
• 极化性: 43.806004 Å^3
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.74
• LOG S: -2.65
• 极化表面积: 78.67 Å^2
• 可自由旋转的化学键: 8