1-[2-(dimethylamino)ethyl]-6-oxo-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide

• ChemBase编号: 670295
• 分子式: C22H33N3O2
• 平均质量: 371.51632
• 单一同位素质量: 371.25727731
• SMILES: N1(C(=O)CCC(C(=O)NCC2(c3ccccc3)CCCC2)C1)CCN(C)C
• Canonical SMILES: CN(CCN1CC(CCC1=O)C(=O)NCC1(CCCC1)c1ccccc1)C
• InChI: InChI=1S/C22H33N3O2/c1-24(2)14-15-25-16-18(10-11-20(25)26)21(27)23-17-22(12-6-7-13-22)19-8-4-3-5-9-19/h3-5,8-9,18H,6-7,10-17H2,1-2H3,(H,23,27)
• InChIKey: PLPPSLNBXRCMCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide
• IUPAC传统名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-[(1-phenylcyclopentyl)methyl]piperidine-3-carboxamide
• 别名: 1-[2-(dimethylamino)ethyl]-6-oxo-N-[(1-phenylcyclopentyl)methyl]-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.964611
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.77049106
• LogD (pH = 7.4): 0.98482305
• Log P: 2.084185
• 摩尔折射率: 108.2166 cm^3
• 极化性: 42.278694 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: 3.22
• LOG S: -2.04
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 6