1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole

• ChemBase编号: 318390
• 分子式: C24H26F3N3O4
• 平均质量: 477.4761496
• 单一同位素质量: 477.18754099
• SMILES: c1(nc2c(n1C1CCN(Cc3cc4c(c(c3)OC)OCO4)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)Cc1cc(OC)c3c(c1)OCO3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C24H26F3N3O4/c1-31-13-22-28-18-11-16(24(25,26)27)3-4-19(18)30(22)17-5-7-29(8-6-17)12-15-9-20(32-2)23-21(10-15)33-14-34-23/h3-4,9-11,17H,5-8,12-14H2,1-2H3
• InChIKey: WJNMTVABAKEAQT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazole
• IUPAC传统名: 1-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazole
• 别名: 1-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-2-(methoxymethyl)-5-(trifluoromethyl)-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.9845454
• LogD (pH = 7.4): 2.7730331
• Log P: 3.5268133
• 摩尔折射率: 119.0268 cm^3
• 极化性: 46.380287 Å^3
• 极化表面积: 57.98 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: 7
• 质子供体: 0
• Log P: 3.69
• LOG S: -4.25
• 极化表面积: 57.98 Å^2
• 可自由旋转的化学键: 4