5-(1-benzylpiperidin-4-yl)-5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 399663
• 分子式: C26H30ClN3O2
• 平均质量: 451.9883
• 单一同位素质量: 451.2026549
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2ccccc2)CC1)CC1CC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CC1)(Cc1ccccc1Cl)C1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C26H30ClN3O2/c27-23-9-5-4-8-21(23)16-26(24(31)30(25(32)28-26)18-20-10-11-20)22-12-14-29(15-13-22)17-19-6-2-1-3-7-19/h1-9,20,22H,10-18H2,(H,28,32)
• InChIKey: KIPKFNHZWSEBIG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.010352
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.6214527
• LogD (pH = 7.4): 3.3158617
• Log P: 4.671006
• 摩尔折射率: 126.6489 cm^3
• 极化性: 49.322273 Å^3
• 极化表面积: 52.65 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: 3
• 质子供体: 1
• Log P: 4.92
• LOG S: -5.31
• 极化表面积: 52.65 Å^2
• 可自由旋转的化学键: 7