N-(1-cycloheptylpiperidin-3-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide

• ChemBase编号: 520518
• 分子式: C23H34N4O2
• 平均质量: 398.54166
• 单一同位素质量: 398.26817635
• SMILES: N1(C(=O)NCC1)c1cc(C(=O)NC2CN(C3CCCCCC3)CCC2)ccc1C
• Canonical SMILES: O=C1NCCN1c1cc(ccc1C)C(=O)NC1CCCN(C1)C1CCCCCC1
• InChI: InChI=1S/C23H34N4O2/c1-17-10-11-18(15-21(17)27-14-12-24-23(27)29)22(28)25-19-7-6-13-26(16-19)20-8-4-2-3-5-9-20/h10-11,15,19-20H,2-9,12-14,16H2,1H3,(H,24,29)(H,25,28)
• InChIKey: KEBHZHGZNBEUCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(1-cycloheptylpiperidin-3-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• IUPAC传统名: N-(1-cycloheptylpiperidin-3-yl)-4-methyl-3-(2-oxoimidazolidin-1-yl)benzamide
• 别名: N-(1-cycloheptyl-3-piperidinyl)-4-methyl-3-(2-oxo-1-imidazolidinyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.888657
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.23836616
• LogD (pH = 7.4): 1.1440283
• Log P: 3.1094139
• 摩尔折射率: 115.5031 cm^3
• 极化性: 44.218666 Å^3
• 极化表面积: 64.68 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: 2
• Log P: 3.6
• LOG S: -5.4
• 极化表面积: 64.68 Å^2
• 可自由旋转的化学键: 4