3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione

• ChemBase编号: 334794
• 分子式: C26H29FN4O4
• 平均质量: 480.5312632
• 单一同位素质量: 480.21728365
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2c(nccc2)OC)CC1)Cc1ccc(F)cc1)CC1CC1
• Canonical SMILES: COc1ncccc1C(=O)N1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)CC1CC1
• InChI: InChI=1S/C26H29FN4O4/c1-35-22-21(3-2-12-28-22)23(32)30-13-10-19(11-14-30)26(15-17-6-8-20(27)9-7-17)24(33)31(25(34)29-26)16-18-4-5-18/h2-3,6-9,12,18-19H,4-5,10-11,13-16H2,1H3,(H,29,34)
• InChIKey: FROPHIJNSPCNNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• IUPAC传统名: 3-(cyclopropylmethyl)-5-[(4-fluorophenyl)methyl]-5-[1-(2-methoxypyridine-3-carbonyl)piperidin-4-yl]imidazolidine-2,4-dione
• 别名: 3-(cyclopropylmethyl)-5-(4-fluorobenzyl)-5-{1-[(2-methoxy-3-pyridinyl)carbonyl]-4-piperidinyl}-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.44588
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 2.785304
• LogD (pH = 7.4): 2.784986
• Log P: 2.7853727
• 摩尔折射率: 127.0094 cm^3
• 极化性: 48.2889 Å^3
• 极化表面积: 91.84 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: 5
• 质子供体: 1
• Log P: 2.66
• LOG S: -5.88
• 极化表面积: 91.84 Å^2
• 可自由旋转的化学键: 6