N-cyclohexyl-3-{[3-(piperidin-3-yl)phenyl]formamido}propanamide

• ChemBase编号: 693304
• 分子式: C21H31N3O2
• 平均质量: 357.48974
• 单一同位素质量: 357.24162725
• SMILES: C(=O)(c1cc(C2CNCCC2)ccc1)NCCC(=O)NC1CCCCC1
• Canonical SMILES: O=C(NC1CCCCC1)CCNC(=O)c1cccc(c1)C1CCCNC1
• InChI: InChI=1S/C21H31N3O2/c25-20(24-19-9-2-1-3-10-19)11-13-23-21(26)17-7-4-6-16(14-17)18-8-5-12-22-15-18/h4,6-7,14,18-19,22H,1-3,5,8-13,15H2,(H,23,26)(H,24,25)
• InChIKey: MWPOVCKFGQMCOB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclohexyl-3-{[3-(piperidin-3-yl)phenyl]formamido}propanamide
• IUPAC传统名: N-cyclohexyl-3-{[3-(piperidin-3-yl)phenyl]formamido}propanamide
• 别名: N-[3-(cyclohexylamino)-3-oxopropyl]-3-piperidin-3-ylbenzamide (non-preferred name)

理论计算性质

JChem

• Acid pKa: 14.8792925
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): -1.0545732
• LogD (pH = 7.4): -0.3124277
• Log P: 2.1615808
• 摩尔折射率: 103.8942 cm^3
• 极化性: 40.13858 Å^3
• 极化表面积: 70.23 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: 3
• Log P: 2.29
• LOG S: -3.76
• 极化表面积: 70.23 Å^2
• 可自由旋转的化学键: 6