N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]pent-4-enamide

• ChemBase编号: 445612
• 分子式: C23H41N3O
• 平均质量: 375.59114
• 单一同位素质量: 375.32496295
• SMILES: N1(CC(CN(C(=O)CCC=C)CCN2CCCCC2)CCC1)C1CCCC1
• Canonical SMILES: C=CCCC(=O)N(CC1CCCN(C1)C1CCCC1)CCN1CCCCC1
• InChI: InChI=1S/C23H41N3O/c1-2-3-13-23(27)26(18-17-24-14-7-4-8-15-24)20-21-10-9-16-25(19-21)22-11-5-6-12-22/h2,21-22H,1,3-20H2
• InChIKey: DRGBJAZJZKWUBX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]pent-4-enamide
• IUPAC传统名: N-[(1-cyclopentylpiperidin-3-yl)methyl]-N-[2-(piperidin-1-yl)ethyl]pent-4-enamide
• 别名: N-[(1-cyclopentyl-3-piperidinyl)methyl]-N-[2-(1-piperidinyl)ethyl]-4-pentenamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.782857
• LogD (pH = 7.4): 0.039955936
• Log P: 3.455425
• 摩尔折射率: 114.8769 cm^3
• 极化性: 44.945045 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 4.12
• LOG S: -2.57
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 9