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

• ChemBase编号: 519850
• 分子式: C27H32N4O5
• 平均质量: 492.56678
• 单一同位素质量: 492.23727014
• SMILES: N1(C(=O)C(NC1=O)(c1cnccc1)C1CCN(C(=O)Cc2c(OC)cccc2)CC1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1cccnc1
• InChI: InChI=1S/C27H32N4O5/c1-35-23-9-3-2-6-19(23)16-24(32)30-13-10-20(11-14-30)27(21-7-4-12-28-17-21)25(33)31(26(34)29-27)18-22-8-5-15-36-22/h2-4,6-7,9,12,17,20,22H,5,8,10-11,13-16,18H2,1H3,(H,29,34)
• InChIKey: UPJDEABCBCRJKH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.606932
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3204641
• LogD (pH = 7.4): 1.3766798
• Log P: 1.3777293
• 摩尔折射率: 132.0886 cm^3
• 极化性: 51.326843 Å^3
• 极化表面积: 101.07 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: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.32
• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6