5-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

• ChemBase编号: 329211
• 分子式: C29H33N3O4
• 平均质量: 487.59002
• 单一同位素质量: 487.24710655
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c3c(ccc2OC)cccc3)CC1)C
• Canonical SMILES: COc1ccc2c(c1CN1CCC(CC1)C1(Cc3cccc(c3)OC)NC(=O)N(C1=O)C)cccc2
• InChI: InChI=1S/C29H33N3O4/c1-31-27(33)29(30-28(31)34,18-20-7-6-9-23(17-20)35-2)22-13-15-32(16-14-22)19-25-24-10-5-4-8-21(24)11-12-26(25)36-3/h4-12,17,22H,13-16,18-19H2,1-3H3,(H,30,34)
• InChIKey: MYPHJAGCJKCSPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(2-methoxynaphthalen-1-yl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• 别名: 5-(3-methoxybenzyl)-5-{1-[(2-methoxy-1-naphthyl)methyl]-4-piperidinyl}-3-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.293392
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.823744
• LogD (pH = 7.4): 2.4684546
• Log P: 3.9605184
• 摩尔折射率: 139.2787 cm^3
• 极化性: 55.205486 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 4.24
• LOG S: -5.13
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5