N-cyclopropyl-3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]propanamide

• ChemBase编号: 400490
• 分子式: C22H28N4O2
• 平均质量: 380.48332
• 单一同位素质量: 380.22122616
• SMILES: C(=O)(N1CCC(CC1)CCC(=O)NC1CC1)c1cc2nc(c(nc2cc1)C)C
• Canonical SMILES: O=C(NC1CC1)CCC1CCN(CC1)C(=O)c1ccc2c(c1)nc(c(n2)C)C
• InChI: InChI=1S/C22H28N4O2/c1-14-15(2)24-20-13-17(4-7-19(20)23-14)22(28)26-11-9-16(10-12-26)3-8-21(27)25-18-5-6-18/h4,7,13,16,18H,3,5-6,8-12H2,1-2H3,(H,25,27)
• InChIKey: MABFZMXIIPUYTI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]propanamide
• IUPAC传统名: N-cyclopropyl-3-[1-(2,3-dimethylquinoxaline-6-carbonyl)piperidin-4-yl]propanamide
• 别名: N-cyclopropyl-3-{1-[(2,3-dimethyl-6-quinoxalinyl)carbonyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.400327
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.448314
• LogD (pH = 7.4): 1.4483889
• Log P: 1.4483899
• 摩尔折射率: 106.9933 cm^3
• 极化性: 42.42194 Å^3
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.29
• LOG S: -5.38
• 极化表面积: 75.19 Å^2
• 可自由旋转的化学键: 5