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

• ChemBase编号: 605498
• 分子式: C22H26N2O2
• 平均质量: 350.45404
• 单一同位素质量: 350.19942808
• SMILES: N1(CC(C(=O)NC(c2c3c(ccc2)cccc3)(C)C)CCC1=O)C1CC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CC1)NC(c1cccc2c1cccc2)(C)C
• InChI: InChI=1S/C22H26N2O2/c1-22(2,19-9-5-7-15-6-3-4-8-18(15)19)23-21(26)16-10-13-20(25)24(14-16)17-11-12-17/h3-9,16-17H,10-14H2,1-2H3,(H,23,26)
• InChIKey: OSQRKURBSOSUHB-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.413831
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.7606866
• LogD (pH = 7.4): 2.7606869
• Log P: 2.7606869
• 摩尔折射率: 101.8914 cm^3
• 极化性: 40.907185 Å^3
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.11
• LOG S: -3.8
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 4