N-{2-[1-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)piperidin-4-yl]ethyl}acetamide

• ChemBase编号: 327672
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(CC(C(=O)N2CCC(CC2)CCNC(=O)C)CCC1=O)C1CCCC1
• Canonical SMILES: CC(=O)NCCC1CCN(CC1)C(=O)C1CCC(=O)N(C1)C1CCCC1
• InChI: InChI=1S/C20H33N3O3/c1-15(24)21-11-8-16-9-12-22(13-10-16)20(26)17-6-7-19(25)23(14-17)18-4-2-3-5-18/h16-18H,2-14H2,1H3,(H,21,24)
• InChIKey: DFAFFSNICUOPPS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)piperidin-4-yl]ethyl}acetamide
• IUPAC传统名: N-{2-[1-(1-cyclopentyl-6-oxopiperidine-3-carbonyl)piperidin-4-yl]ethyl}acetamide
• 别名: N-(2-{1-[(1-cyclopentyl-6-oxo-3-piperidinyl)carbonyl]-4-piperidinyl}ethyl)acetamide

理论计算性质

JChem

• Acid pKa: 15.904887
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.31963795
• LogD (pH = 7.4): 0.31963885
• Log P: 0.31963888
• 摩尔折射率: 100.1919 cm^3
• 极化性: 39.025826 Å^3
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.43
• LOG S: -2.88
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 5