3-cyclopentyl-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 609028
• 分子式: C23H30F3N3O2
• 平均质量: 437.4984096
• 单一同位素质量: 437.22901188
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCC3CCCC3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)CCC1CCCC1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C23H30F3N3O2/c1-31-15-21-27-19-14-17(23(24,25)26)7-8-20(19)29(21)18-10-12-28(13-11-18)22(30)9-6-16-4-2-3-5-16/h7-8,14,16,18H,2-6,9-13,15H2,1H3
• InChIKey: HWZNVQYFCGRYHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-cyclopentyl-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-cyclopentyl-1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}propan-1-one
• 别名: 1-[1-(3-cyclopentylpropanoyl)-4-piperidinyl]-2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.8363838
• LogD (pH = 7.4): 3.8653922
• Log P: 3.8657758
• 摩尔折射率: 112.2326 cm^3
• 极化性: 43.687046 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.57
• LOG S: -6.15
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5