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

• ChemBase编号: 633399
• 分子式: C26H27F3N4O2
• 平均质量: 484.5133896
• 单一同位素质量: 484.20861078
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCc3c[nH]c4c3cccc4)CC1)ccc(C(F)(F)F)c2)COC
• Canonical SMILES: COCc1nc2c(n1C1CCN(CC1)C(=O)CCc1c[nH]c3c1cccc3)ccc(c2)C(F)(F)F
• InChI: InChI=1S/C26H27F3N4O2/c1-35-16-24-31-22-14-18(26(27,28)29)7-8-23(22)33(24)19-10-12-32(13-11-19)25(34)9-6-17-15-30-21-5-3-2-4-20(17)21/h2-5,7-8,14-15,19,30H,6,9-13,16H2,1H3
• InChIKey: WGDLVCPIDGGNON-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.9119508
• LogD (pH = 7.4): 3.940959
• Log P: 3.9413426
• 摩尔折射率: 126.8647 cm^3
• 极化性: 49.934284 Å^3
• 极化表面积: 63.15 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: 1
• Log P: 3.04
• LOG S: -7.32
• 极化表面积: 63.15 Å^2
• 可自由旋转的化学键: 5