1-cyclobutanecarbonyl-N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-4-carboxamide

• ChemBase编号: 794379
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: N1(C(=O)C2CCC2)CCC(C(=O)NCCc2ccc(N(C)C)cc2)CC1
• Canonical SMILES: CN(c1ccc(cc1)CCNC(=O)C1CCN(CC1)C(=O)C1CCC1)C
• InChI: InChI=1S/C21H31N3O2/c1-23(2)19-8-6-16(7-9-19)10-13-22-20(25)17-11-14-24(15-12-17)21(26)18-4-3-5-18/h6-9,17-18H,3-5,10-15H2,1-2H3,(H,22,25)
• InChIKey: ZFMPIZUVLLYDMV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclobutanecarbonyl-N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclobutanecarbonyl-N-{2-[4-(dimethylamino)phenyl]ethyl}piperidine-4-carboxamide
• 别名: 1-(cyclobutylcarbonyl)-N-{2-[4-(dimethylamino)phenyl]ethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 16.004992
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1513045
• LogD (pH = 7.4): 2.2510192
• Log P: 2.252451
• 摩尔折射率: 105.1565 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: 2.16
• LOG S: -3.65
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6