5-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione

• ChemBase编号: 438273
• 分子式: C23H35N3O3
• 平均质量: 401.5423
• 单一同位素质量: 401.267842
• SMILES: N1C(=O)C(NC1=O)(CCC(C)C)C1CCN(Cc2cc(c(cc2C)OC)C)CC1
• Canonical SMILES: COc1cc(C)c(cc1C)CN1CCC(CC1)C1(CCC(C)C)NC(=O)NC1=O
• InChI: InChI=1S/C23H35N3O3/c1-15(2)6-9-23(21(27)24-22(28)25-23)19-7-10-26(11-8-19)14-18-12-17(4)20(29-5)13-16(18)3/h12-13,15,19H,6-11,14H2,1-5H3,(H2,24,25,27,28)
• InChIKey: LJSGUVRHARXDAM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-methoxy-2,5-dimethylphenyl)methyl]piperidin-4-yl}-5-(3-methylbutyl)imidazolidine-2,4-dione
• 别名: 5-[1-(4-methoxy-2,5-dimethylbenzyl)-4-piperidinyl]-5-(3-methylbutyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.204615
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.8908137
• LogD (pH = 7.4): 2.5675888
• Log P: 3.737753
• 摩尔折射率: 115.2066 cm^3
• 极化性: 44.64037 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 4.04
• LOG S: -4.46
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 5