3-(oxolan-2-ylmethyl)-5-propyl-5-{1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 428922
• 分子式: C24H35N3O4S
• 平均质量: 461.6174
• 单一同位素质量: 461.23482762
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCCc2sccc2)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)CCCc1cccs1
• InChI: InChI=1S/C24H35N3O4S/c1-2-12-24(22(29)27(23(30)25-24)17-19-6-4-15-31-19)18-10-13-26(14-11-18)21(28)9-3-7-20-8-5-16-32-20/h5,8,16,18-19H,2-4,6-7,9-15,17H2,1H3,(H,25,30)
• InChIKey: TZWCELZKSQEBAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(oxolan-2-ylmethyl)-5-propyl-5-{1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 3-(oxolan-2-ylmethyl)-5-propyl-5-{1-[4-(thiophen-2-yl)butanoyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-propyl-3-(tetrahydro-2-furanylmethyl)-5-{1-[4-(2-thienyl)butanoyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.574133
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.1545172
• LogD (pH = 7.4): 3.1544888
• Log P: 3.1545177
• 摩尔折射率: 123.2892 cm^3
• 极化性: 47.99347 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.63
• LOG S: -5.74
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7