2-ethyl-5-fluoro-1-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 590114
• 分子式: C24H30FN3O3
• 平均质量: 427.5117032
• 单一同位素质量: 427.22712006
• SMILES: c1(nc2c(n1C1CCN(Cc3cc(c(c(c3)OC)OC)OC)CC1)ccc(c2)F)CC
• Canonical SMILES: CCc1nc2c(n1C1CCN(CC1)Cc1cc(OC)c(c(c1)OC)OC)ccc(c2)F
• InChI: InChI=1S/C24H30FN3O3/c1-5-23-26-19-14-17(25)6-7-20(19)28(23)18-8-10-27(11-9-18)15-16-12-21(29-2)24(31-4)22(13-16)30-3/h6-7,12-14,18H,5,8-11,15H2,1-4H3
• InChIKey: XAUIHAWLROLWAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-ethyl-5-fluoro-1-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-ethyl-5-fluoro-1-{1-[(3,4,5-trimethoxyphenyl)methyl]piperidin-4-yl}-1,3-benzodiazole
• 别名: 2-ethyl-5-fluoro-1-[1-(3,4,5-trimethoxybenzyl)-4-piperidinyl]-1H-benzimidazole

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.69324374
• LogD (pH = 7.4): 2.9150388
• Log P: 3.727748
• 摩尔折射率: 118.6025 cm^3
• 极化性: 46.808712 Å^3
• 极化表面积: 48.75 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: 6
• 质子供体: 0
• Log P: 3.68
• LOG S: -4.62
• 极化表面积: 48.75 Å^2
• 可自由旋转的化学键: 3