2-cyclobutyl-5-fluoro-1-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1H-1,3-benzodiazole

• ChemBase编号: 640065
• 分子式: C26H30FN3O4
• 平均质量: 467.5325032
• 单一同位素质量: 467.22203468
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3c(c(c(cc3)OC)OC)OC)CC1)ccc(c2)F)C1CCC1
• Canonical SMILES: COc1c(ccc(c1OC)OC)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)C1CCC1
• InChI: InChI=1S/C26H30FN3O4/c1-32-22-10-8-19(23(33-2)24(22)34-3)26(31)29-13-11-18(12-14-29)30-21-9-7-17(27)15-20(21)28-25(30)16-5-4-6-16/h7-10,15-16,18H,4-6,11-14H2,1-3H3
• InChIKey: BSWOXIOFPXOIEM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-cyclobutyl-5-fluoro-1-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1H-1,3-benzodiazole
• IUPAC传统名: 2-cyclobutyl-5-fluoro-1-[1-(2,3,4-trimethoxybenzoyl)piperidin-4-yl]-1,3-benzodiazole
• 别名: 2-cyclobutyl-5-fluoro-1-[1-(2,3,4-trimethoxybenzoyl)-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): 3.1281834
• LogD (pH = 7.4): 3.5963717
• Log P: 3.6081727
• 摩尔折射率: 126.3049 cm^3
• 极化性: 49.329945 Å^3
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.98
• LOG S: -6.08
• 极化表面积: 65.82 Å^2
• 可自由旋转的化学键: 3