N-(3-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide

• ChemBase编号: 530779
• 分子式: C31H35N5O
• 平均质量: 493.6425
• 单一同位素质量: 493.28416077
• SMILES: N1(c2cc(NC(=O)CCCc3ccccc3)ccc2)CCC(N(Cc2cc3nccnc3cc2)C)CC1
• Canonical SMILES: O=C(Nc1cccc(c1)N1CCC(CC1)N(Cc1ccc2c(c1)nccn2)C)CCCc1ccccc1
• InChI: InChI=1S/C31H35N5O/c1-35(23-25-13-14-29-30(21-25)33-18-17-32-29)27-15-19-36(20-16-27)28-11-6-10-26(22-28)34-31(37)12-5-9-24-7-3-2-4-8-24/h2-4,6-8,10-11,13-14,17-18,21-22,27H,5,9,12,15-16,19-20,23H2,1H3,(H,34,37)
• InChIKey: ZQWOUPUBJXLZGA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• IUPAC传统名: N-(3-{4-[methyl(quinoxalin-6-ylmethyl)amino]piperidin-1-yl}phenyl)-4-phenylbutanamide
• 别名: N-(3-{4-[methyl(6-quinoxalinylmethyl)amino]-1-piperidinyl}phenyl)-4-phenylbutanamide

理论计算性质

JChem

• Acid pKa: 14.105558
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7553185
• LogD (pH = 7.4): 3.1045592
• Log P: 5.119589
• 摩尔折射率: 150.7296 cm^3
• 极化性: 58.705463 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.79
• LOG S: -7.03
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 9