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

• ChemBase编号: 476292
• 分子式: C26H31FN4O4
• 平均质量: 482.5471432
• 单一同位素质量: 482.23293371
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2cc(c(cc2)F)OC)CC1)CC1OCCC1
• Canonical SMILES: COc1cc(ccc1F)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C26H31FN4O4/c1-34-22-15-18(7-8-21(22)27)16-30-12-9-19(10-13-30)26(23-6-2-3-11-28-23)24(32)31(25(33)29-26)17-20-5-4-14-35-20/h2-3,6-8,11,15,19-20H,4-5,9-10,12-14,16-17H2,1H3,(H,29,33)
• InChIKey: CFYSVRIELKQDEM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.42262
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.37780556
• LogD (pH = 7.4): 2.0883837
• Log P: 2.5695205
• 摩尔折射率: 127.5525 cm^3
• 极化性: 49.472786 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: 1.38
• LOG S: -4.92
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6