2-(oxolan-2-yl)-1-[1-(thiophen-3-ylmethyl)piperidin-4-yl]-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 531659
• 分子式: C22H24F3N3OS
• 平均质量: 435.5056696
• 单一同位素质量: 435.15921806
• SMILES: c1(nc2c(n1C1CCN(Cc3cscc3)CC1)ccc(C(F)(F)F)c2)C1OCCC1
• Canonical SMILES: FC(c1ccc2c(c1)nc(n2C1CCN(CC1)Cc1cscc1)C1CCCO1)(F)F
• InChI: InChI=1S/C22H24F3N3OS/c23-22(24,25)16-3-4-19-18(12-16)26-21(20-2-1-10-29-20)28(19)17-5-8-27(9-6-17)13-15-7-11-30-14-15/h3-4,7,11-12,14,17,20H,1-2,5-6,8-10,13H2
• InChIKey: ZMUQEMQRXWAKAJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4175429
• LogD (pH = 7.4): 3.137451
• Log P: 4.459447
• 摩尔折射率: 111.1888 cm^3
• 极化性: 42.954845 Å^3

Provided by Chembridge

• 极化表面积: 30.29 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 4
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.85