5-methyl-5-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 359972
• 分子式: C24H31N3O3S
• 平均质量: 441.58624
• 单一同位素质量: 441.20861287
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2ccc(OC(C)C)cc2)CC1)C)Cc1cscc1
• Canonical SMILES: CC(Oc1ccc(cc1)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cscc1)C
• InChI: InChI=1S/C24H31N3O3S/c1-17(2)30-21-6-4-18(5-7-21)14-26-11-8-20(9-12-26)24(3)22(28)27(23(29)25-24)15-19-10-13-31-16-19/h4-7,10,13,16-17,20H,8-9,11-12,14-15H2,1-3H3,(H,25,29)
• InChIKey: LDQZGOACVTUOSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-5-(1-{[4-(propan-2-yloxy)phenyl]methyl}piperidin-4-yl)-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(4-isopropoxyphenyl)methyl]piperidin-4-yl}-5-methyl-3-(thiophen-3-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-[1-(4-isopropoxybenzyl)-4-piperidinyl]-5-methyl-3-(3-thienylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.472487
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9045866
• LogD (pH = 7.4): 2.66139
• Log P: 3.7506845
• 摩尔折射率: 122.6321 cm^3
• 极化性: 47.516823 Å^3
• 极化表面积: 61.88 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: 4
• 质子供体: 1
• Log P: 3.99
• LOG S: -5.62
• 极化表面积: 61.88 Å^2
• 可自由旋转的化学键: 6