N-{[1-(dimethylamino)cyclohexyl]methyl}-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide

• ChemBase编号: 386952
• 分子式: C22H32FN3O2
• 平均质量: 389.5067832
• 单一同位素质量: 389.2478555
• SMILES: N1(C(=O)CCC(C(=O)NCC2(N(C)C)CCCCC2)C1)Cc1cc(F)ccc1
• Canonical SMILES: O=C(C1CCC(=O)N(C1)Cc1cccc(c1)F)NCC1(CCCCC1)N(C)C
• InChI: InChI=1S/C22H32FN3O2/c1-25(2)22(11-4-3-5-12-22)16-24-21(28)18-9-10-20(27)26(15-18)14-17-7-6-8-19(23)13-17/h6-8,13,18H,3-5,9-12,14-16H2,1-2H3,(H,24,28)
• InChIKey: QMHDMCYNVQLRIF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• IUPAC传统名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-[(3-fluorophenyl)methyl]-6-oxopiperidine-3-carboxamide
• 别名: N-{[1-(dimethylamino)cyclohexyl]methyl}-1-(3-fluorobenzyl)-6-oxo-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.20341
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.88501763
• LogD (pH = 7.4): 0.42148963
• Log P: 2.4928796
• 摩尔折射率: 108.3123 cm^3
• 极化性: 41.937412 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: 3
• 质子供体: 1
• Log P: 3.32
• LOG S: -2.77
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 5