N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide

• ChemBase编号: 388803
• 分子式: C27H36N4O2
• 平均质量: 448.60034
• 单一同位素质量: 448.28382641
• SMILES: C1(=O)N(c2ccc(CC(=O)N(CC3CN(CCc4c(C)cccc4)CCC3)C)cc2)CCN1
• Canonical SMILES: O=C(N(CC1CCCN(C1)CCc1ccccc1C)C)Cc1ccc(cc1)N1CCNC1=O
• InChI: InChI=1S/C27H36N4O2/c1-21-6-3-4-8-24(21)13-16-30-15-5-7-23(20-30)19-29(2)26(32)18-22-9-11-25(12-10-22)31-17-14-28-27(31)33/h3-4,6,8-12,23H,5,7,13-20H2,1-2H3,(H,28,33)
• InChIKey: GRJPCPWDQJHBJU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• IUPAC传统名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]piperidin-3-yl}methyl)-2-[4-(2-oxoimidazolidin-1-yl)phenyl]acetamide
• 别名: N-methyl-N-({1-[2-(2-methylphenyl)ethyl]-3-piperidinyl}methyl)-2-[4-(2-oxo-1-imidazolidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.585337
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.21773382
• LogD (pH = 7.4): 1.1706966
• Log P: 3.127305
• 摩尔折射率: 133.1436 cm^3
• 极化性: 51.001278 Å^3
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.56
• LOG S: -5.6
• 极化表面积: 55.89 Å^2
• 可自由旋转的化学键: 8