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

• ChemBase编号: 430585
• 分子式: C26H32N4O4
• 平均质量: 464.55668
• 单一同位素质量: 464.24235552
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2c(OC)cccc2)CC1)CC1OCCC1
• Canonical SMILES: COc1ccccc1CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C26H32N4O4/c1-33-22-9-3-2-7-19(22)17-29-14-11-20(12-15-29)26(23-10-4-5-13-27-23)24(31)30(25(32)28-26)18-21-8-6-16-34-21/h2-5,7,9-10,13,20-21H,6,8,11-12,14-18H2,1H3,(H,28,32)
• InChIKey: PNLXDXLEGHIFOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.545126
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.12789634
• LogD (pH = 7.4): 1.6469501
• Log P: 2.4268186
• 摩尔折射率: 127.3361 cm^3
• 极化性: 49.77667 Å^3
• 极化表面积: 84.0 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: 1.3
• LOG S: -4.56
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6