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

• ChemBase编号: 348382
• 分子式: C25H29FN4O3
• 平均质量: 452.5211632
• 单一同位素质量: 452.22236903
• SMILES: N1(C(=O)C(NC1=O)(c1ncccc1)C1CCN(Cc2ccc(F)cc2)CC1)CC1OCCC1
• Canonical SMILES: Fc1ccc(cc1)CN1CCC(CC1)C1(NC(=O)N(C1=O)CC1CCCO1)c1ccccn1
• InChI: InChI=1S/C25H29FN4O3/c26-20-8-6-18(7-9-20)16-29-13-10-19(11-14-29)25(22-5-1-2-12-27-22)23(31)30(24(32)28-25)17-21-4-3-15-33-21/h1-2,5-9,12,19,21H,3-4,10-11,13-17H2,(H,28,32)
• InChIKey: KKZHILPNUFGITQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.597585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.3200281
• LogD (pH = 7.4): 2.0789573
• Log P: 2.7271917
• 摩尔折射率: 121.0893 cm^3
• 极化性: 46.934364 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 1.52
• LOG S: -4.95
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 6