N-[3-({[1-(4-methylpyridin-2-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide

• ChemBase编号: 765964
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(NC(c1nccc(c1)C)CC)Nc1cc(NC(=O)C2CCCC2)ccc1
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)Nc1cccc(c1)NC(=O)C1CCCC1
• InChI: InChI=1S/C22H28N4O2/c1-3-19(20-13-15(2)11-12-23-20)26-22(28)25-18-10-6-9-17(14-18)24-21(27)16-7-4-5-8-16/h6,9-14,16,19H,3-5,7-8H2,1-2H3,(H,24,27)(H2,25,26,28)
• InChIKey: WAGDBNXBBONCFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[3-({[1-(4-methylpyridin-2-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• IUPAC传统名: N-[3-({[1-(4-methylpyridin-2-yl)propyl]carbamoyl}amino)phenyl]cyclopentanecarboxamide
• 别名: N-{3-[({[1-(4-methylpyridin-2-yl)propyl]amino}carbonyl)amino]phenyl}cyclopentanecarboxamide

理论计算性质

JChem

• Acid pKa: 13.117725
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 4.1237526
• LogD (pH = 7.4): 4.199644
• Log P: 4.2007113
• 摩尔折射率: 111.9512 cm^3
• 极化性: 41.997593 Å^3
• 极化表面积: 83.12 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: 3.64
• LOG S: -3.78
• 极化表面积: 83.12 Å^2
• 可自由旋转的化学键: 6