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

• ChemBase编号: 536522
• 分子式: C27H38N4O4
• 平均质量: 482.61502
• 单一同位素质量: 482.28930572
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)CCC2CCCCC2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)CCC1CCCCC1
• InChI: InChI=1S/C27H38N4O4/c32-24(12-11-20-7-2-1-3-8-20)30-16-13-21(14-17-30)27(23-10-4-5-15-28-23)25(33)31(26(34)29-27)19-22-9-6-18-35-22/h4-5,10,15,20-22H,1-3,6-9,11-14,16-19H2,(H,29,34)
• InChIKey: QLYPDVSYVWJSGF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.58573
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.8272464
• LogD (pH = 7.4): 2.833223
• Log P: 2.8335834
• 摩尔折射率: 130.9098 cm^3
• 极化性: 51.369274 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 1.37
• LOG S: -6.08
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 7