methyl 4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidine-1-carbonyl)benzoate

• ChemBase编号: 324100
• 分子式: C26H31N3O5S
• 平均质量: 497.60644
• 单一同位素质量: 497.19844211
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1)CCC)CCc1sccc1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CCc1cccs1)C1CCN(CC1)C(=O)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C26H31N3O5S/c1-3-13-26(24(32)29(25(33)27-26)16-12-21-5-4-17-35-21)20-10-14-28(15-11-20)22(30)18-6-8-19(9-7-18)23(31)34-2/h4-9,17,20H,3,10-16H2,1-2H3,(H,27,33)
• InChIKey: UIMFOCBBQHQCSF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• IUPAC传统名: methyl 4-(4-{2,5-dioxo-4-propyl-1-[2-(thiophen-2-yl)ethyl]imidazolidin-4-yl}piperidine-1-carbonyl)benzoate
• 别名: methyl 4-[(4-{2,5-dioxo-4-propyl-1-[2-(2-thienyl)ethyl]-4-imidazolidinyl}-1-piperidinyl)carbonyl]benzoate

理论计算性质

JChem

• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true
• Acid pKa: 11.245163
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.8832362
• LogD (pH = 7.4): 3.8831758
• Log P: 3.8832371
• 摩尔折射率: 133.1304 cm^3
• 极化性: 50.789433 Å^3

Provided by Chembridge

• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 3.2
• LOG S: -7.16