5-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione

• ChemBase编号: 392448
• 分子式: C23H30ClN5O3
• 平均质量: 459.969
• 单一同位素质量: 459.20371753
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(OC)ccc1)C1CCN(Cc2c(n(nc2C)C)Cl)CC1)C
• Canonical SMILES: COc1cccc(c1)CC1(NC(=O)N(C1=O)C)C1CCN(CC1)Cc1c(C)nn(c1Cl)C
• InChI: InChI=1S/C23H30ClN5O3/c1-15-19(20(24)28(3)26-15)14-29-10-8-17(9-11-29)23(21(30)27(2)22(31)25-23)13-16-6-5-7-18(12-16)32-4/h5-7,12,17H,8-11,13-14H2,1-4H3,(H,25,31)
• InChIKey: SHODPCHVSJTMPE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[(5-chloro-1,3-dimethylpyrazol-4-yl)methyl]piperidin-4-yl}-5-[(3-methoxyphenyl)methyl]-3-methylimidazolidine-2,4-dione
• 别名: 5-{1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-(3-methoxybenzyl)-3-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.6421795
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.025532708
• LogD (pH = 7.4): 1.6282151
• Log P: 2.0069985
• 摩尔折射率: 134.6661 cm^3
• 极化性: 47.457134 Å^3
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.67
• 极化表面积: 79.7 Å^2
• 可自由旋转的化学键: 5