5-{1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-2-yl)imidazolidine-2,4-dione

• ChemBase编号: 727752
• 分子式: C26H29ClN4O4
• 平均质量: 496.98586
• 单一同位素质量: 496.18773311
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(C(=O)Cc2c(Cl)cccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1)Cc1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O4/c27-21-8-2-1-6-18(21)16-23(32)30-13-10-19(11-14-30)26(22-9-3-4-12-28-22)24(33)31(25(34)29-26)17-20-7-5-15-35-20/h1-4,6,8-9,12,19-20H,5,7,10-11,13-17H2,(H,29,34)
• InChIKey: IWYZLUJNAXOPRA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化性: 50.694168 Å^3
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• Acid pKa: 10.274111
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5189552
• LogD (pH = 7.4): 2.5246418
• Log P: 2.5252955
• 摩尔折射率: 130.0582 cm^3

Provided by Chembridge

• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.62