2-(oxolan-2-yl)-1-(1-phenylmethanesulfonylpiperidin-4-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 680868
• 分子式: C24H26F3N3O3S
• 平均质量: 493.5417496
• 单一同位素质量: 493.16469737
• SMILES: c1(nc2c(n1C1CCN(S(=O)(=O)Cc3ccccc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: O=S(=O)(N1CCC(CC1)n1c(nc2c1ccc(c2)C(F)(F)F)C1CCCO1)Cc1ccccc1
• InChI: InChI=1S/C24H26F3N3O3S/c25-24(26,27)18-8-9-21-20(15-18)28-23(22-7-4-14-33-22)30(21)19-10-12-29(13-11-19)34(31,32)16-17-5-2-1-3-6-17/h1-3,5-6,8-9,15,19,22H,4,7,10-14,16H2
• InChIKey: JZOIXGNNAARDSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(oxolan-2-yl)-1-(1-phenylmethanesulfonylpiperidin-4-yl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 2-(oxolan-2-yl)-1-(1-phenylmethanesulfonylpiperidin-4-yl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-[1-(benzylsulfonyl)-4-piperidinyl]-2-(tetrahydro-2-furanyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.5282893
• LogD (pH = 7.4): 3.5528047
• Log P: 3.553127
• 摩尔折射率: 122.079 cm^3
• 极化性: 48.20115 Å^3
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 3.48
• LOG S: -6.72
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 4