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

• ChemBase编号: 365207
• 分子式: C25H35N5O4
• 平均质量: 469.5765
• 单一同位素质量: 469.26890463
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2c(nn(c2)CC)C)CC1)C)Cc1c(c(OC)ccc1)OC
• Canonical SMILES: CCn1cc(c(n1)C)CN1CCC(CC1)C1(C)NC(=O)N(C1=O)Cc1cccc(c1OC)OC
• InChI: InChI=1S/C25H35N5O4/c1-6-29-15-19(17(2)27-29)14-28-12-10-20(11-13-28)25(3)23(31)30(24(32)26-25)16-18-8-7-9-21(33-4)22(18)34-5/h7-9,15,20H,6,10-14,16H2,1-5H3,(H,26,32)
• InChIKey: OIOPWJWOVIHNFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• IUPAC传统名: 3-[(2,3-dimethoxyphenyl)methyl]-5-{1-[(1-ethyl-3-methylpyrazol-4-yl)methyl]piperidin-4-yl}-5-methylimidazolidine-2,4-dione
• 别名: 3-(2,3-dimethoxybenzyl)-5-{1-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-4-piperidinyl}-5-methyl-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.234386
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.7029958
• LogD (pH = 7.4): 1.0710213
• Log P: 1.9552265
• 摩尔折射率: 141.0656 cm^3
• 极化性: 49.891083 Å^3
• 极化表面积: 88.93 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: 7
• 质子供体: 1
• Log P: 2.1
• LOG S: -4.89
• 极化表面积: 88.93 Å^2
• 可自由旋转的化学键: 5