5-(3-phenylpropyl)-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 344225
• 分子式: C26H31N3O3S
• 平均质量: 465.60764
• 单一同位素质量: 465.20861287
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)CCCc3ccccc3)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C1NC(=O)C(N1)(CCCc1ccccc1)C1CCN(CC1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C26H31N3O3S/c30-23(21-17-33-22-11-5-4-10-20(21)22)29-15-12-19(13-16-29)26(24(31)27-25(32)28-26)14-6-9-18-7-2-1-3-8-18/h1-3,7-8,17,19H,4-6,9-16H2,(H2,27,28,31,32)
• InChIKey: CCTXAVRYCCFADQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-phenylpropyl)-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-phenylpropyl)-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-(3-phenylpropyl)-5-[1-(4,5,6,7-tetrahydro-1-benzothien-3-ylcarbonyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.17514
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 4.6735673
• LogD (pH = 7.4): 4.672857
• Log P: 4.673577
• 摩尔折射率: 129.0626 cm^3
• 极化性: 49.05364 Å^3
• 极化表面积: 78.51 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: 2
• Log P: 3.64
• LOG S: -6.93
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 6