5-ethyl-5-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione

• ChemBase编号: 468195
• 分子式: C24H32N4O4S
• 平均质量: 472.60028
• 单一同位素质量: 472.21442652
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(c(OC)ccc2)O)CC1)CC)CCc1c(ncs1)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CCc1scnc1C)C1CCN(CC1)Cc1cccc(c1O)OC
• InChI: InChI=1S/C24H32N4O4S/c1-4-24(22(30)28(23(31)26-24)13-10-20-16(2)25-15-33-20)18-8-11-27(12-9-18)14-17-6-5-7-19(32-3)21(17)29/h5-7,15,18,29H,4,8-14H2,1-3H3,(H,26,31)
• InChIKey: WXGMJIIHABJEFE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-ethyl-5-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• IUPAC传统名: 5-ethyl-5-{1-[(2-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]imidazolidine-2,4-dione
• 别名: 5-ethyl-5-[1-(2-hydroxy-3-methoxybenzyl)-4-piperidinyl]-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 8.570979
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -0.53105557
• LogD (pH = 7.4): 1.0836724
• Log P: 2.0619605
• 摩尔折射率: 127.3132 cm^3
• 极化性: 49.04463 Å^3
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.22
• LOG S: -4.53
• 极化表面积: 95.0 Å^2
• 可自由旋转的化学键: 6