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

• ChemBase编号: 346067
• 分子式: C26H29FN4O3S
• 平均质量: 496.5968632
• 单一同位素质量: 496.19444003
• SMILES: N1(C(=O)NC(C1=O)(Cc1cc(F)ccc1)C1CCN(Cc2nc3c(s2)cccc3)CC1)CCOC
• Canonical SMILES: COCCN1C(=O)NC(C1=O)(Cc1cccc(c1)F)C1CCN(CC1)Cc1nc2c(s1)cccc2
• InChI: InChI=1S/C26H29FN4O3S/c1-34-14-13-31-24(32)26(29-25(31)33,16-18-5-4-6-20(27)15-18)19-9-11-30(12-10-19)17-23-28-21-7-2-3-8-22(21)35-23/h2-8,15,19H,9-14,16-17H2,1H3,(H,29,33)
• InChIKey: UWGVRNHMVHWGAD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 10.666925
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.4608228
• LogD (pH = 7.4): 3.1512854
• Log P: 3.5955029
• 摩尔折射率: 131.5597 cm^3
• 极化性: 52.00499 Å^3
• 极化表面积: 74.77 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: 5
• 质子供体: 1
• Log P: 2.44
• LOG S: -4.95
• 极化表面积: 74.77 Å^2
• 可自由旋转的化学键: 7