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

• ChemBase编号: 381785
• 分子式: C27H32N4O2S
• 平均质量: 476.63358
• 单一同位素质量: 476.22459728
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c3c(ccc2)cccc3)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1cccc2c1cccc2
• InChI: InChI=1S/C27H32N4O2S/c1-3-27(25(32)31(26(33)29-27)16-13-24-19(2)28-18-34-24)22-11-14-30(15-12-22)17-21-9-6-8-20-7-4-5-10-23(20)21/h4-10,18,22H,3,11-17H2,1-2H3,(H,29,33)
• InChIKey: CMAMAPIOOAJBIA-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-(naphthalen-1-ylmethyl)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-(naphthalen-1-ylmethyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 5-ethyl-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-5-[1-(1-naphthylmethyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.46828
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.75087243
• LogD (pH = 7.4): 2.1771603
• Log P: 4.0777936
• 摩尔折射率: 135.3193 cm^3
• 极化性: 53.37925 Å^3
• 极化表面积: 65.54 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: 4.26
• LOG S: -5.74
• 极化表面积: 65.54 Å^2
• 可自由旋转的化学键: 6