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

• ChemBase编号: 821993
• 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)Cc2cc(Cl)ccc2)CC1)CC1OCCC1
• Canonical SMILES: Clc1cccc(c1)CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C26H29ClN4O4/c27-20-6-3-5-18(15-20)16-23(32)30-12-9-19(10-13-30)26(22-8-1-2-11-28-22)24(33)31(25(34)29-26)17-21-7-4-14-35-21/h1-3,5-6,8,11,15,19,21H,4,7,9-10,12-14,16-17H2,(H,29,34)
• InChIKey: NBUBZQUMLMBCCH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.64
• LOG S: -6.09
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6

JChem

• 质子供体: 1
• LogD (pH = 5.5): 2.5189586
• LogD (pH = 7.4): 2.5249038
• Log P: 2.5252955
• 摩尔折射率: 130.0582 cm^3
• 极化性: 50.691006 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: 10.539565
• 质子受体: 5