2-(3,4-dimethoxyphenyl)-5-fluoro-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole

• ChemBase编号: 748853
• 分子式: C27H28FN3O5
• 平均质量: 493.5267232
• 单一同位素质量: 493.20129923
• SMILES: c1(nc2c(n1C1CCN(C(=O)c3oc(cc3)COC)CC1)ccc(c2)F)c1cc(c(cc1)OC)OC
• Canonical SMILES: COCc1ccc(o1)C(=O)N1CCC(CC1)n1c(nc2c1ccc(c2)F)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C27H28FN3O5/c1-33-16-20-6-9-24(36-20)27(32)30-12-10-19(11-13-30)31-22-7-5-18(28)15-21(22)29-26(31)17-4-8-23(34-2)25(14-17)35-3/h4-9,14-15,19H,10-13,16H2,1-3H3
• InChIKey: XAHXWOAPNITOPD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1H-1,3-benzodiazole
• IUPAC传统名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-{1-[5-(methoxymethyl)furan-2-carbonyl]piperidin-4-yl}-1,3-benzodiazole
• 别名: 2-(3,4-dimethoxyphenyl)-5-fluoro-1-{1-[5-(methoxymethyl)-2-furoyl]-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): 3.1863923
• LogD (pH = 7.4): 3.297572
• Log P: 3.299209
• 摩尔折射率: 142.3379 cm^3
• 极化性: 51.756603 Å^3
• 极化表面积: 78.96 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: 2.99
• LOG S: -5.52
• 极化表面积: 78.96 Å^2
• 可自由旋转的化学键: 4