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

• ChemBase编号: 352096
• 分子式: C18H23N3O3S
• 平均质量: 361.45852
• 单一同位素质量: 361.14601261
• SMILES: c1(C(=O)N2CCC(C3(C(=O)NC(=O)N3)C)CC2)c2c(sc1)CCCC2
• Canonical SMILES: O=C1NC(=O)C(N1)(C)C1CCN(CC1)C(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C18H23N3O3S/c1-18(16(23)19-17(24)20-18)11-6-8-21(9-7-11)15(22)13-10-25-14-5-3-2-4-12(13)14/h10-11H,2-9H2,1H3,(H2,19,20,23,24)
• InChIKey: HPHRXMGVEJKDHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-methyl-5-[1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-methyl-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: 10.166378
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.1281035
• LogD (pH = 7.4): 2.1273782
• Log P: 2.128113
• 摩尔折射率: 95.2416 cm^3
• 极化性: 35.920616 Å^3
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.17
• LOG S: -4.59
• 极化表面积: 78.51 Å^2
• 可自由旋转的化学键: 2