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

• ChemBase编号: 507690
• 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)(c1cnccc1)C1CCN(C(=O)Cc2c(Cl)cccc2)CC1)CC1OCCC1
• Canonical SMILES: O=C(N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1cccnc1)Cc1ccccc1Cl
• InChI: InChI=1S/C26H29ClN4O4/c27-22-8-2-1-5-18(22)15-23(32)30-12-9-19(10-13-30)26(20-6-3-11-28-16-20)24(33)31(25(34)29-26)17-21-7-4-14-35-21/h1-3,5-6,8,11,16,19,21H,4,7,9-10,12-15,17H2,(H,29,34)
• InChIKey: DFVUCQJWOJKTBZ-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-3-yl)imidazolidine-2,4-dione
• IUPAC传统名: 5-{1-[2-(2-chlorophenyl)acetyl]piperidin-4-yl}-3-(oxolan-2-ylmethyl)-5-(pyridin-3-yl)imidazolidine-2,4-dione
• 别名: 5-{1-[(2-chlorophenyl)acetyl]-4-piperidinyl}-5-(3-pyridinyl)-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.440128
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.0821784
• LogD (pH = 7.4): 2.1382709
• Log P: 2.1394453
• 摩尔折射率: 130.4302 cm^3
• 极化性: 50.692993 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

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -5.81
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6