5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione

• ChemBase编号: 460450
• 分子式: C22H29N3O4
• 平均质量: 399.48336
• 单一同位素质量: 399.21580642
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(Cc2cc3c(OCO3)cc2)CC1)CC)CC(=C)C
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC(=C)C)C1CCN(CC1)Cc1ccc2c(c1)OCO2
• InChI: InChI=1S/C22H29N3O4/c1-4-22(20(26)25(12-15(2)3)21(27)23-22)17-7-9-24(10-8-17)13-16-5-6-18-19(11-16)29-14-28-18/h5-6,11,17H,2,4,7-10,12-14H2,1,3H3,(H,23,27)
• InChIKey: MZVFTOIVRMRLBG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[1-(2H-1,3-benzodioxol-5-ylmethyl)piperidin-4-yl]-5-ethyl-3-(2-methylprop-2-en-1-yl)imidazolidine-2,4-dione
• 别名: 5-[1-(1,3-benzodioxol-5-ylmethyl)-4-piperidinyl]-5-ethyl-3-(2-methyl-2-propen-1-yl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.422982
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.2019807
• LogD (pH = 7.4): 1.9732566
• Log P: 2.7504246
• 摩尔折射率: 109.0187 cm^3
• 极化性: 42.669563 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 2.88
• LOG S: -3.18
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 5