3-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-5-ethyl-5-[1-(3-phenylpropyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 405957
• 分子式: C28H35N3O4
• 平均质量: 477.5952
• 单一同位素质量: 477.26275662
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(CC1)CCCc1ccccc1)CC)CC1Oc2c(OC1)cccc2
• Canonical SMILES: CCC1(NC(=O)N(C1=O)CC1COc2c(O1)cccc2)C1CCN(CC1)CCCc1ccccc1
• InChI: InChI=1S/C28H35N3O4/c1-2-28(22-14-17-30(18-15-22)16-8-11-21-9-4-3-5-10-21)26(32)31(27(33)29-28)19-23-20-34-24-12-6-7-13-25(24)35-23/h3-7,9-10,12-13,22-23H,2,8,11,14-20H2,1H3,(H,29,33)
• InChIKey: SHDQJZCDVRMUPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 11.412086
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.93712753
• LogD (pH = 7.4): 2.3692899
• Log P: 4.2604303
• 摩尔折射率: 133.8797 cm^3
• 极化性: 52.424297 Å^3
• 极化表面积: 71.11 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: 5
• 质子供体: 1
• Log P: 4.23
• LOG S: -5.76
• 极化表面积: 71.11 Å^2
• 可自由旋转的化学键: 7