5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione

• ChemBase编号: 376099
• 分子式: C25H35N3O6
• 平均质量: 473.5619
• 单一同位素质量: 473.25258586
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(c(OC)ccc2)OC)CC1)CCC)CC1OCCC1
• Canonical SMILES: CCCC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1cccc(c1OC)OC
• InChI: InChI=1S/C25H35N3O6/c1-4-12-25(23(30)28(24(31)26-25)16-18-7-6-15-34-18)17-10-13-27(14-11-17)22(29)19-8-5-9-20(32-2)21(19)33-3/h5,8-9,17-18H,4,6-7,10-16H2,1-3H3,(H,26,31)
• InChIKey: QPABMSPMWPMGQH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2,3-dimethoxybenzoyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)-5-propylimidazolidine-2,4-dione
• 别名: 5-[1-(2,3-dimethoxybenzoyl)-4-piperidinyl]-5-propyl-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.060814
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 2.0569897
• LogD (pH = 7.4): 2.0568972
• Log P: 2.0569909
• 摩尔折射率: 125.9183 cm^3
• 极化性: 48.659378 Å^3
• 极化表面积: 97.41 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: 6
• 质子供体: 1
• Log P: 1.22
• LOG S: -5.21
• 极化表面积: 97.41 Å^2
• 可自由旋转的化学键: 4