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

• ChemBase编号: 526626
• 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)(c1ncccc1)C1CCN(C(=O)Cc2cc(OC)ccc2)CC1)CC1OCCC1
• Canonical SMILES: COc1cccc(c1)CC(=O)N1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C27H32N4O5/c1-35-21-7-4-6-19(16-21)17-24(32)30-13-10-20(11-14-30)27(23-9-2-3-12-28-23)25(33)31(26(34)29-27)18-22-8-5-15-36-22/h2-4,6-7,9,12,16,20,22H,5,8,10-11,13-15,17-18H2,1H3,(H,29,34)
• InChIKey: JYVIEKBDPXIVJY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 摩尔折射率: 131.7166 cm^3
• 极化性: 51.327858 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
• Acid pKa: 10.545565
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.7572428
• LogD (pH = 7.4): 1.7631922
• Log P: 1.7635796

Provided by Chembridge

• 极化表面积: 101.07 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.85
• LOG S: -5.19