N-[1-(methylcarbamoyl)cyclohexyl]-3-(piperidin-3-yl)benzamide

• ChemBase编号: 427525
• 分子式: C20H29N3O2
• 平均质量: 343.46316
• 单一同位素质量: 343.22597718
• SMILES: C(=O)(NC1(C(=O)NC)CCCCC1)c1cc(C2CNCCC2)ccc1
• Canonical SMILES: CNC(=O)C1(CCCCC1)NC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C20H29N3O2/c1-21-19(25)20(10-3-2-4-11-20)23-18(24)16-8-5-7-15(13-16)17-9-6-12-22-14-17/h5,7-8,13,17,22H,2-4,6,9-12,14H2,1H3,(H,21,25)(H,23,24)
• InChIKey: JXVHVPOTHIZSSD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(methylcarbamoyl)cyclohexyl]-3-(piperidin-3-yl)benzamide
• IUPAC传统名: N-[1-(methylcarbamoyl)cyclohexyl]-3-(piperidin-3-yl)benzamide
• 别名: N-{1-[(methylamino)carbonyl]cyclohexyl}-3-piperidin-3-ylbenzamide

理论计算性质

JChem

• Acid pKa: 14.959694
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0633855
• LogD (pH = 7.4): -0.32053375
• Log P: 2.1527152
• 摩尔折射率: 99.2346 cm^3
• 极化性: 38.29689 Å^3
• 极化表面积: 70.23 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: 3
• 质子供体: 3
• Log P: 1.6
• LOG S: -3.07
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 4