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

• ChemBase编号: 419259
• 分子式: C29H30N4O4
• 平均质量: 498.5729
• 单一同位素质量: 498.22670546
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)c2cc3c(cc2)cccc3)CC1)CC1OCCC1
• Canonical SMILES: O=C(c1ccc2c(c1)cccc2)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C29H30N4O4/c34-26(22-11-10-20-6-1-2-7-21(20)18-22)32-15-12-23(13-16-32)29(25-9-3-4-14-30-25)27(35)33(28(36)31-29)19-24-8-5-17-37-24/h1-4,6-7,9-11,14,18,23-24H,5,8,12-13,15-17,19H2,(H,31,36)
• InChIKey: JAXUYXKGTZZBCQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.59872
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9242258
• LogD (pH = 7.4): 2.93021
• Log P: 2.9305623
• 摩尔折射率: 137.6522 cm^3
• 极化性: 54.216957 Å^3
• 极化表面积: 91.84 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: 1.18
• LOG S: -6.79
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5