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

• ChemBase编号: 636402
• 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)Cc2ccc(Cl)cc2)CC1)CC1OCCC1
• Canonical SMILES: Clc1ccc(cc1)CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C26H29ClN4O4/c27-20-8-6-18(7-9-20)16-23(32)30-13-10-19(11-14-30)26(22-5-1-2-12-28-22)24(33)31(25(34)29-26)17-21-4-3-15-35-21/h1-2,5-9,12,19,21H,3-4,10-11,13-17H2,(H,29,34)
• InChIKey: JFRFSBJZWXWPSM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.54962
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.5189588
• LogD (pH = 7.4): 2.524911
• Log P: 2.5252955
• 摩尔折射率: 130.0582 cm^3
• 极化性: 50.690517 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: -6.08
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6