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

• ChemBase编号: 490580
• 分子式: C26H38N4O5
• 平均质量: 486.60372
• 单一同位素质量: 486.28422034
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2ccc(C(=O)OC)cc2)CC1)CCN(C)C
• Canonical SMILES: COC(=O)c1ccc(cc1)C(=O)N1CCC(CC1)C1(CCC(C)C)NC(=O)N(C1=O)CCN(C)C
• InChI: InChI=1S/C26H38N4O5/c1-18(2)10-13-26(24(33)30(25(34)27-26)17-16-28(3)4)21-11-14-29(15-12-21)22(31)19-6-8-20(9-7-19)23(32)35-5/h6-9,18,21H,10-17H2,1-5H3,(H,27,34)
• InChIKey: CKCHTWYBCFRMSI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.483857
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.1863529
• LogD (pH = 7.4): 1.5608087
• Log P: 2.7074537
• 摩尔折射率: 133.9312 cm^3
• 极化性: 51.407223 Å^3
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.86
• LOG S: -5.67
• 极化表面积: 99.26 Å^2
• 可自由旋转的化学键: 7