N-cyclopropyl-3-{1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidin-4-yl}propanamide

• ChemBase编号: 684807
• 分子式: C20H33N3O3
• 平均质量: 363.49432
• 单一同位素质量: 363.25219193
• SMILES: N1(C(=O)CCCN2C(=O)CCCC2)CCC(CC1)CCC(=O)NC1CC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C20H33N3O3/c24-18(21-17-7-8-17)9-6-16-10-14-23(15-11-16)20(26)5-3-13-22-12-2-1-4-19(22)25/h16-17H,1-15H2,(H,21,24)
• InChIKey: OCGFTQKQYQTRNE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[4-(2-oxopiperidin-1-yl)butanoyl]piperidin-4-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[4-(2-oxo-1-piperidinyl)butanoyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.72865
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.32128054
• LogD (pH = 7.4): 0.321281
• Log P: 0.321281
• 摩尔折射率: 100.3983 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: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 0.05
• LOG S: -2.73
• 极化表面积: 69.72 Å^2
• 可自由旋转的化学键: 8