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

• ChemBase编号: 317508
• 分子式: C26H29N3O5
• 平均质量: 463.52556
• 单一同位素质量: 463.21072104
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cc(ccc2)C)CC1)CC)Cc1cc2c(OCO2)cc1
• Canonical SMILES: CCC1(NC(=O)N(C1=O)Cc1ccc2c(c1)OCO2)C1CCN(CC1)C(=O)c1cccc(c1)C
• InChI: InChI=1S/C26H29N3O5/c1-3-26(20-9-11-28(12-10-20)23(30)19-6-4-5-17(2)13-19)24(31)29(25(32)27-26)15-18-7-8-21-22(14-18)34-16-33-21/h4-8,13-14,20H,3,9-12,15-16H2,1-2H3,(H,27,32)
• InChIKey: LFYDSXORAZHGJC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.053586
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 3.3703024
• LogD (pH = 7.4): 3.3702085
• Log P: 3.3703039
• 摩尔折射率: 125.5569 cm^3
• 极化性: 48.229248 Å^3
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.81
• LOG S: -5.53
• 极化表面积: 88.18 Å^2
• 可自由旋转的化学键: 4