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

• ChemBase编号: 756115
• 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)c2c3c(ccc2)cccc3)CC1)CC1OCCC1
• Canonical SMILES: O=C1NC(C(=O)N1CC1CCCO1)(C1CCN(CC1)C(=O)c1cccc2c1cccc2)c1ccccn1
• InChI: InChI=1S/C29H30N4O4/c34-26(24-11-5-8-20-7-1-2-10-23(20)24)32-16-13-21(14-17-32)29(25-12-3-4-15-30-25)27(35)33(28(36)31-29)19-22-9-6-18-37-22/h1-5,7-8,10-12,15,21-22H,6,9,13-14,16-19H2,(H,31,36)
• InChIKey: TVGZLKTVUNDFKO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.593248
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.9242258
• LogD (pH = 7.4): 2.9302068
• Log P: 2.9305623
• 摩尔折射率: 137.6522 cm^3
• 极化性: 54.21975 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: -6.49
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 5