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

• ChemBase编号: 632850
• 分子式: C29H28F3N3O2
• 平均质量: 507.5467296
• 单一同位素质量: 507.21336181
• SMILES: c1(nc2c(n1C1CCN(C(=O)C(c3ccccc3)c3ccccc3)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)C(c1ccccc1)c1ccccc1)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C29H28F3N3O2/c1-37-19-26-33-24-18-22(29(30,31)32)12-13-25(24)35(26)23-14-16-34(17-15-23)28(36)27(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-13,18,23,27H,14-17,19H2,1H3
• InChIKey: VRCDWDDDEYEUQJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]piperidin-1-yl}-2,2-diphenylethan-1-one
• IUPAC传统名: 1-{4-[2-(methoxymethyl)-5-(trifluoromethyl)-1,3-benzodiazol-1-yl]piperidin-1-yl}-2,2-diphenylethanone
• 别名: 1-[1-(diphenylacetyl)-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): 5.0454106
• LogD (pH = 7.4): 5.0744185
• Log P: 5.0748024
• 摩尔折射率: 135.8467 cm^3
• 极化性: 52.480213 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: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 6.04
• LOG S: -7.2
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 5