N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(2-oxopiperidin-1-yl)butanamide

• ChemBase编号: 406530
• 分子式: C20H36N4O2
• 平均质量: 364.52544
• 单一同位素质量: 364.28382641
• SMILES: N1(C2CCN(CC2)C)CC(NC(=O)CCCN2C(=O)CCCC2)CCC1
• Canonical SMILES: CN1CCC(CC1)N1CCCC(C1)NC(=O)CCCN1CCCCC1=O
• InChI: InChI=1S/C20H36N4O2/c1-22-14-9-18(10-15-22)24-13-4-6-17(16-24)21-19(25)7-5-12-23-11-3-2-8-20(23)26/h17-18H,2-16H2,1H3,(H,21,25)
• InChIKey: MODZGIRXUYFTLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(2-oxopiperidin-1-yl)butanamide
• IUPAC传统名: N-[1-(1-methylpiperidin-4-yl)piperidin-3-yl]-4-(2-oxopiperidin-1-yl)butanamide
• 别名: N-(1'-methyl-1,4'-bipiperidin-3-yl)-4-(2-oxo-1-piperidinyl)butanamide

理论计算性质

JChem

• Acid pKa: 15.952097
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.7937174
• LogD (pH = 7.4): -2.1393979
• Log P: 0.02004132
• 摩尔折射率: 104.6949 cm^3
• 极化性: 40.849953 Å^3
• 极化表面积: 55.89 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: 4
• 质子供体: 1
• Log P: 0.91
• LOG S: -0.93
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 6