5-[(4-fluorophenyl)methyl]-5-[1-(6-hydroxypyridine-3-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione

• ChemBase编号: 398415
• 分子式: C26H29FN4O5
• 平均质量: 496.5306632
• 单一同位素质量: 496.21219827
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)c2cnc(cc2)O)CC1)Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CC1(NC(=O)N(C1=O)CC1CCCO1)C1CCN(CC1)C(=O)c1ccc(nc1)O
• InChI: InChI=1S/C26H29FN4O5/c27-20-6-3-17(4-7-20)14-26(24(34)31(25(35)29-26)16-21-2-1-13-36-21)19-9-11-30(12-10-19)23(33)18-5-8-22(32)28-15-18/h3-8,15,19,21H,1-2,9-14,16H2,(H,28,32)(H,29,35)
• InChIKey: MBRHZDVKNAWMQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(4-fluorophenyl)methyl]-5-[1-(6-hydroxypyridine-3-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione
• IUPAC传统名: 5-[(4-fluorophenyl)methyl]-5-[1-(6-hydroxypyridine-3-carbonyl)piperidin-4-yl]-3-(oxolan-2-ylmethyl)imidazolidine-2,4-dione
• 别名: 5-(4-fluorobenzyl)-5-{1-[(6-hydroxy-3-pyridinyl)carbonyl]-4-piperidinyl}-3-(tetrahydro-2-furanylmethyl)-2,4-imidazolidinedione

理论计算性质

JChem

• Acid pKa: 10.079952
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 2.27747
• LogD (pH = 7.4): 2.2765946
• Log P: 2.2774906
• 摩尔折射率: 128.8398 cm^3
• 极化性: 48.949993 Å^3
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.1
• LOG S: -5.32
• 极化表面积: 112.07 Å^2
• 可自由旋转的化学键: 6