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

• ChemBase编号: 450779
• 分子式: C26H36FN3O4
• 平均质量: 473.5801432
• 单一同位素质量: 473.26898487
• SMILES: N1(C(=O)NC(C1=O)(C1CCN(C(=O)CCC(C)C)CC1)Cc1ccc(F)cc1)CC1OCCC1
• Canonical SMILES: CC(CCC(=O)N1CCC(CC1)C1(Cc2ccc(cc2)F)NC(=O)N(C1=O)CC1CCCO1)C
• InChI: InChI=1S/C26H36FN3O4/c1-18(2)5-10-23(31)29-13-11-20(12-14-29)26(16-19-6-8-21(27)9-7-19)24(32)30(25(33)28-26)17-22-4-3-15-34-22/h6-9,18,20,22H,3-5,10-17H2,1-2H3,(H,28,33)
• InChIKey: OLZDORVECPWHTR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.823212
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 3.2267861
• LogD (pH = 7.4): 3.2266266
• Log P: 3.2267885
• 摩尔折射率: 126.4093 cm^3
• 极化性: 48.99942 Å^3
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.0
• LOG S: -5.08
• 极化表面积: 78.95 Å^2
• 可自由旋转的化学键: 7