N-(1-cycloheptylpiperidin-3-yl)-1-ethylpiperidine-4-carboxamide

• ChemBase编号: 557805
• 分子式: C20H37N3O
• 平均质量: 335.52728
• 单一同位素质量: 335.29366282
• SMILES: N1(CC(NC(=O)C2CCN(CC2)CC)CCC1)C1CCCCCC1
• Canonical SMILES: CCN1CCC(CC1)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C20H37N3O/c1-2-22-14-11-17(12-15-22)20(24)21-18-8-7-13-23(16-18)19-9-5-3-4-6-10-19/h17-19H,2-16H2,1H3,(H,21,24)
• InChIKey: GJERCFJYRRYSAL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-1-ethylpiperidine-4-carboxamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-1-ethylpiperidine-4-carboxamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-1-ethyl-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.116793
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.8903255
• LogD (pH = 7.4): -1.0685039
• Log P: 2.7648697
• 摩尔折射率: 100.683 cm^3
• 极化性: 39.648857 Å^3
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -2.36
• 极化表面积: 35.58 Å^2
• 可自由旋转的化学键: 3