5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione

• ChemBase编号: 555959
• 分子式: C27H32ClN3O4
• 平均质量: 498.01368
• 单一同位素质量: 497.2081342
• SMILES: N1(C(=O)NC(C1=O)(Cc1c(Cl)cccc1)C1CCN(Cc2cc(c(cc2)O)OC)CC1)CC1CC1
• Canonical SMILES: COc1cc(ccc1O)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CC1)Cc1ccccc1Cl
• InChI: InChI=1S/C27H32ClN3O4/c1-35-24-14-19(8-9-23(24)32)16-30-12-10-21(11-13-30)27(15-20-4-2-3-5-22(20)28)25(33)31(26(34)29-27)17-18-6-7-18/h2-5,8-9,14,18,21,32H,6-7,10-13,15-17H2,1H3,(H,29,34)
• InChIKey: QMCOLHJFNPBCQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• IUPAC传统名: 5-[(2-chlorophenyl)methyl]-3-(cyclopropylmethyl)-5-{1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidin-4-yl}imidazolidine-2,4-dione
• 别名: 5-(2-chlorobenzyl)-3-(cyclopropylmethyl)-5-[1-(4-hydroxy-3-methoxybenzyl)-4-piperidinyl]-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 9.875109
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.6243354
• LogD (pH = 7.4): 3.3958488
• Log P: 4.097003
• 摩尔折射率: 135.093 cm^3
• 极化性: 52.46494 Å^3
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 4.1
• LOG S: -5.08
• 极化表面积: 82.11 Å^2
• 可自由旋转的化学键: 7