1-(1-ethylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide

• ChemBase编号: 341821
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C2CCN(CC2)CC)CCC(C(=O)NCCc2ccccc2)CC1
• Canonical SMILES: CCN1CCC(CC1)N1CCC(CC1)C(=O)NCCc1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-2-23-14-11-20(12-15-23)24-16-9-19(10-17-24)21(25)22-13-8-18-6-4-3-5-7-18/h3-7,19-20H,2,8-17H2,1H3,(H,22,25)
• InChIKey: WMTZUJAHPJJWJY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-ethylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• IUPAC传统名: 1-(1-ethylpiperidin-4-yl)-N-(2-phenylethyl)piperidine-4-carboxamide
• 别名: 1'-ethyl-N-(2-phenylethyl)-1,4'-bipiperidine-4-carboxamide

理论计算性质

JChem

• Acid pKa: 16.009197
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2155924
• LogD (pH = 7.4): -0.71784556
• Log P: 2.076762
• 摩尔折射率: 104.6562 cm^3
• 极化性: 40.777603 Å^3
• 极化表面积: 35.58 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: 1.57
• LOG S: -2.68
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 5