5-(3-methylbutyl)-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 355066
• 分子式: C30H34N4O3
• 平均质量: 498.61596
• 单一同位素质量: 498.26309097
• SMILES: N1(C(=O)NC(C1=O)(CCC(C)C)C1CCN(C(=O)c2cc3c(cc2)cccc3)CC1)Cc1ncccc1
• Canonical SMILES: CC(CCC1(NC(=O)N(C1=O)Cc1ccccn1)C1CCN(CC1)C(=O)c1ccc2c(c1)cccc2)C
• InChI: InChI=1S/C30H34N4O3/c1-21(2)12-15-30(28(36)34(29(37)32-30)20-26-9-5-6-16-31-26)25-13-17-33(18-14-25)27(35)24-11-10-22-7-3-4-8-23(22)19-24/h3-11,16,19,21,25H,12-15,17-18,20H2,1-2H3,(H,32,37)
• InChIKey: AWPFXJPOEJSCGO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(3-methylbutyl)-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-(3-methylbutyl)-5-[1-(naphthalene-2-carbonyl)piperidin-4-yl]-3-(pyridin-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(3-methylbutyl)-5-[1-(2-naphthoyl)-4-piperidinyl]-3-(2-pyridinylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 11.397478
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 4.2459965
• LogD (pH = 7.4): 4.262819
• Log P: 4.2630816
• 摩尔折射率: 142.2705 cm^3
• 极化性: 56.10173 Å^3
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.88
• LOG S: -7.47
• 极化表面积: 82.61 Å^2
• 可自由旋转的化学键: 6