3-(cyclopropylmethyl)-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione

• ChemBase编号: 734882
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)NC(C1=O)(CCc1ccccc1)C1CCNCC1)CC1CC1
• Canonical SMILES: O=C1N(CC2CC2)C(=O)NC1(CCc1ccccc1)C1CCNCC1
• InChI: InChI=1S/C20H27N3O2/c24-18-20(17-9-12-21-13-10-17,11-8-15-4-2-1-3-5-15)22-19(25)23(18)14-16-6-7-16/h1-5,16-17,21H,6-14H2,(H,22,25)
• InChIKey: RTCALIMBBDHEDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• IUPAC传统名: 3-(cyclopropylmethyl)-5-(2-phenylethyl)-5-(piperidin-4-yl)imidazolidine-2,4-dione
• 别名: 3-(cyclopropylmethyl)-5-(2-phenylethyl)-5-piperidin-4-ylimidazolidine-2,4-dione

理论计算性质

JChem

• 极化性: 37.86631 Å^3
• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 11.805501
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.8171132
• LogD (pH = 7.4): -0.1471934
• Log P: 2.2892063
• 摩尔折射率: 96.5378 cm^3

Provided by Chembridge

• 极化表面积: 61.44 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 2
• Log P: 2.87
• LOG S: -4.14