1-cyclopropyl-N-[2-methyl-1-(piperidin-1-yl)propan-2-yl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 323660
• 分子式: C18H31N3O2
• 平均质量: 321.45764
• 单一同位素质量: 321.24162725
• SMILES: N1(CC(C(=O)NC(CN2CCCCC2)(C)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NC(CN1CCCCC1)(C)C
• InChI: InChI=1S/C18H31N3O2/c1-18(2,13-20-10-4-3-5-11-20)19-17(23)14-6-9-16(22)21(12-14)15-7-8-15/h14-15H,3-13H2,1-2H3,(H,19,23)
• InChIKey: PHLUHOPNKKHQLN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropyl-N-[2-methyl-1-(piperidin-1-yl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopropyl-N-[2-methyl-1-(piperidin-1-yl)propan-2-yl]-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopropyl-N-[1,1-dimethyl-2-(1-piperidinyl)ethyl]-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.737974
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.23766
• LogD (pH = 7.4): -0.60475427
• Log P: 0.91574776
• 摩尔折射率: 90.9897 cm^3
• 极化性: 35.6418 Å^3
• 极化表面积: 52.65 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: 1.83
• LOG S: -1.53
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5