N-(2-methoxyethyl)-1-[1-(2-phenylacetyl)piperidin-4-yl]piperidine-3-carboxamide

• ChemBase编号: 687164
• 分子式: C22H33N3O3
• 平均质量: 387.51572
• 单一同位素质量: 387.25219193
• SMILES: N1(CC(C(=O)NCCOC)CCC1)C1CCN(C(=O)Cc2ccccc2)CC1
• Canonical SMILES: COCCNC(=O)C1CCCN(C1)C1CCN(CC1)C(=O)Cc1ccccc1
• InChI: InChI=1S/C22H33N3O3/c1-28-15-11-23-22(27)19-8-5-12-25(17-19)20-9-13-24(14-10-20)21(26)16-18-6-3-2-4-7-18/h2-4,6-7,19-20H,5,8-17H2,1H3,(H,23,27)
• InChIKey: RPFRZYQAHADCSS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.655609
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.512
• LogD (pH = 7.4): -1.2388879
• Log P: 0.8769858
• 摩尔折射率: 110.4226 cm^3
• 极化性: 42.97038 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 1.46
• LOG S: -3.27
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 7