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

• ChemBase编号: 560021
• 分子式: C27H34N4O3S
• 平均质量: 494.64886
• 单一同位素质量: 494.23516197
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2scc3c2CCCC3)CC1)CCC)CCc1ncccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1ccccn1)C1CCN(CC1)C(=O)c1scc2c1CCCC2
• InChI: InChI=1S/C27H34N4O3S/c1-2-13-27(25(33)31(26(34)29-27)17-12-21-8-5-6-14-28-21)20-10-15-30(16-11-20)24(32)23-22-9-4-3-7-19(22)18-35-23/h5-6,8,14,18,20H,2-4,7,9-13,15-17H2,1H3,(H,29,34)
• InChIKey: CKMPBBCSNZTULZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.191563
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.100235
• LogD (pH = 7.4): 4.1435122
• Log P: 4.1441655
• 摩尔折射率: 135.7422 cm^3
• 极化性: 51.92383 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.3
• LOG S: -7.37
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5