5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 359966
• 分子式: C27H30N4O3S
• 平均质量: 490.6171
• 单一同位素质量: 490.20386184
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc3c(cc2)cccc3)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2
• InChI: InChI=1S/C27H30N4O3S/c1-3-27(25(33)31(26(34)29-27)15-12-23-18(2)28-17-35-23)22-10-13-30(14-11-22)24(32)21-9-8-19-6-4-5-7-20(19)16-21/h4-9,16-17,22H,3,10-15H2,1-2H3,(H,29,34)
• InChIKey: ACXUOQXPWUQAMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(2-naphthoyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.272145
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.4340606
• LogD (pH = 7.4): 3.4343276
• Log P: 3.4343894
• 摩尔折射率: 135.6484 cm^3
• 极化性: 52.847813 Å^3
• 极化表面积: 82.61 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: 4
• 质子供体: 1
• Log P: 2.89
• LOG S: -7.03
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 5