5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 334636
• 分子式: C27H30ClN3O4
• 平均质量: 495.9978
• 单一同位素质量: 495.19248414
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2cc3c(OCO3)cc2)CC1)CC1CC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CC1)(Cc1ccccc1Cl)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C27H30ClN3O4/c28-22-4-2-1-3-20(22)14-27(25(32)31(26(33)29-27)16-18-5-6-18)21-9-11-30(12-10-21)15-19-7-8-23-24(13-19)35-17-34-23/h1-4,7-8,13,18,21H,5-6,9-12,14-17H2,(H,29,33)
• InChIKey: SMDJDUBCFAFWET-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-5-(2-chlorobenzyl)-3-(cyclopropylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.721407
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.7539641
• LogD (pH = 7.4): 3.524478
• Log P: 4.2942395
• 摩尔折射率: 132.4158 cm^3
• 极化性: 51.81027 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: 4.48
• LOG S: -4.78
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7