5-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione

• ChemBase编号: 395973
• 分子式: C29H40N4O3
• 平均质量: 492.6529
• 单一同位素质量: 492.31004116
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c3occc3)cccc2)CC1)CCC)CCC1N(CCC1)C
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCC1CCCN1C)C1CCN(CC1)Cc1ccccc1c1ccco1
• InChI: InChI=1S/C29H40N4O3/c1-3-15-29(27(34)33(28(35)30-29)19-14-24-9-6-16-31(24)2)23-12-17-32(18-13-23)21-22-8-4-5-10-25(22)26-11-7-20-36-26/h4-5,7-8,10-11,20,23-24H,3,6,9,12-19,21H2,1-2H3,(H,30,35)
• InChIKey: KHKSEKZZYCPILO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-(1-{[2-(furan-2-yl)phenyl]methyl}piperidin-4-yl)-3-[2-(1-methylpyrrolidin-2-yl)ethyl]-5-propylimidazolidine-2,4-dione
• 别名: 5-{1-[2-(2-furyl)benzyl]-4-piperidinyl}-3-[2-(1-methyl-2-pyrrolidinyl)ethyl]-5-propyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.719964
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4592152
• LogD (pH = 7.4): 0.8005081
• Log P: 3.8487897
• 摩尔折射率: 142.0309 cm^3
• 极化性: 56.42305 Å^3
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.32
• LOG S: -4.39
• 极化表面积: 69.03 Å^2
• 可自由旋转的化学键: 7