1-cyclopentyl-N-{2-[4-(dimethylamino)phenyl]ethyl}-6-oxopiperidine-3-carboxamide

• ChemBase编号: 464600
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(CC(C(=O)NCCc2ccc(N(C)C)cc2)CCC1=O)C1CCCC1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)C1CCCC1)NCCc1ccc(cc1)N(C)C
• InChI: InChI=1S/C21H31N3O2/c1-23(2)18-10-7-16(8-11-18)13-14-22-21(26)17-9-12-20(25)24(15-17)19-5-3-4-6-19/h7-8,10-11,17,19H,3-6,9,12-15H2,1-2H3,(H,22,26)
• InChIKey: KNFSHOPMWTVFOC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopentyl-N-{2-[4-(dimethylamino)phenyl]ethyl}-6-oxopiperidine-3-carboxamide
• IUPAC传统名: 1-cyclopentyl-N-{2-[4-(dimethylamino)phenyl]ethyl}-6-oxopiperidine-3-carboxamide
• 别名: 1-cyclopentyl-N-{2-[4-(dimethylamino)phenyl]ethyl}-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.985568
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.2587547
• LogD (pH = 7.4): 2.358469
• Log P: 2.359901
• 摩尔折射率: 104.7698 cm^3
• 极化性: 40.048264 Å^3
• 极化表面积: 52.65 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: 2
• 质子供体: 1
• Log P: 2.34
• LOG S: -3.81
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6