methyl 3-(4-{1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,5-dioxoimidazolidin-4-yl}piperidine-1-carbonyl)benzoate

• ChemBase编号: 578357
• 分子式: C27H31N3O6
• 平均质量: 493.55154
• 单一同位素质量: 493.22128573
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(C(=O)OC)ccc2)CC1)C)CCc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)CCN1C(=O)NC(C1=O)(C)C1CCN(CC1)C(=O)c1cccc(c1)C(=O)OC
• InChI: InChI=1S/C27H31N3O6/c1-27(25(33)30(26(34)28-27)16-11-18-7-9-22(35-2)10-8-18)21-12-14-29(15-13-21)23(31)19-5-4-6-20(17-19)24(32)36-3/h4-10,17,21H,11-16H2,1-3H3,(H,28,34)
• InChIKey: RSQXRMDSBKYZGY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.112422
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8455923
• LogD (pH = 7.4): 2.8455102
• Log P: 2.8455935
• 摩尔折射率: 133.4683 cm^3
• 极化性: 50.95411 Å^3
• 极化表面积: 105.25 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: 1
• Log P: 2.42
• LOG S: -6.69
• 极化表面积: 105.25 Å^2
• 可自由旋转的化学键: 6