methyl 3-{4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidine-1-carbonyl}benzoate

• ChemBase编号: 330857
• 分子式: C23H25N3O5S
• 平均质量: 455.5267
• 单一同位素质量: 455.15149192
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(C(=O)OC)ccc2)CC1)C)Cc1cscc1
• Canonical SMILES: COC(=O)c1cccc(c1)C(=O)N1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1
• InChI: InChI=1S/C23H25N3O5S/c1-23(21(29)26(22(30)24-23)13-15-8-11-32-14-15)18-6-9-25(10-7-18)19(27)16-4-3-5-17(12-16)20(28)31-2/h3-5,8,11-12,14,18H,6-7,9-10,13H2,1-2H3,(H,24,30)
• InChIKey: RUNHKOUEOHZOHQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 3-{4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidine-1-carbonyl}benzoate
• IUPAC传统名: methyl 3-{4-[4-methyl-2,5-dioxo-1-(thiophen-3-ylmethyl)imidazolidin-4-yl]piperidine-1-carbonyl}benzoate
• 别名: methyl 3-({4-[4-methyl-2,5-dioxo-1-(3-thienylmethyl)-4-imidazolidinyl]-1-piperidinyl}carbonyl)benzoate

理论计算性质

JChem

• Acid pKa: 11.081841
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4950442
• LogD (pH = 7.4): 2.4949563
• Log P: 2.4950454
• 摩尔折射率: 119.3559 cm^3
• 极化性: 45.291077 Å^3
• 极化表面积: 96.02 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: 5
• 质子供体: 1
• Log P: 1.97
• LOG S: -6.27
• 极化表面积: 96.02 Å^2
• 可自由旋转的化学键: 5