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

• ChemBase编号: 616154
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCNCC1)CCCO
• Canonical SMILES: OCCCN1C(=O)NC(C1=O)(Cc1cccc(c1)OC)C1CCNCC1
• InChI: InChI=1S/C19H27N3O4/c1-26-16-5-2-4-14(12-16)13-19(15-6-8-20-9-7-15)17(24)22(10-3-11-23)18(25)21-19/h2,4-5,12,15,20,23H,3,6-11,13H2,1H3,(H,21,25)
• InChIKey: NMPVFQCUEDQFGP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.4639845
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -2.830066
• LogD (pH = 7.4): -2.1600697
• Log P: 0.20311043
• 摩尔折射率: 97.6157 cm^3
• 极化性: 38.073986 Å^3
• 极化表面积: 90.9 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: 3
• Log P: 1.06
• LOG S: -2.74
• 极化表面积: 90.9 Å^2
• 可自由旋转的化学键: 7