3-(cyclobutylmethyl)-5-[(3-methoxyphenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 738908
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCNCC1)CC1CCC1
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)CC1CCC1)C1CCNCC1
• InChI: InChI=1S/C21H29N3O3/c1-27-18-7-3-6-16(12-18)13-21(17-8-10-22-11-9-17)19(25)24(20(26)23-21)14-15-4-2-5-15/h3,6-7,12,15,17,22H,2,4-5,8-11,13-14H2,1H3,(H,23,26)
• InChIKey: OZPOHHYSLAGXHT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclobutylmethyl)-5-[(3-methoxyphenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(cyclobutylmethyl)-5-[(3-methoxyphenyl)methyl]-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(cyclobutylmethyl)-5-(3-methoxybenzyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• Acid pKa: 11.54894
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.97478
• LogD (pH = 7.4): -0.3048072
• Log P: 2.0819001
• 摩尔折射率: 103.001 cm^3
• 极化性: 40.388382 Å^3
• 极化表面积: 70.67 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: 4
• 质子供体: 2
• Log P: 2.93
• LOG S: -4.41
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6