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

• ChemBase编号: 591628
• 分子式: C21H37N3O2
• 平均质量: 363.53738
• 单一同位素质量: 363.28857744
• SMILES: N1(C(=O)CCCC1)CCCC(=O)NC1CN(CC2CCCCC2)CCC1
• Canonical SMILES: O=C(NC1CCCN(C1)CC1CCCCC1)CCCN1CCCCC1=O
• InChI: InChI=1S/C21H37N3O2/c25-20(11-7-15-24-14-5-4-12-21(24)26)22-19-10-6-13-23(17-19)16-18-8-2-1-3-9-18/h18-19H,1-17H2,(H,22,25)
• InChIKey: OTZPKADPFPKUKQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.990969
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.2254217
• LogD (pH = 7.4): 0.18822557
• Log P: 2.1075184
• 摩尔折射率: 104.9888 cm^3
• 极化性: 41.163292 Å^3
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.46
• LOG S: -2.82
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7