4-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide

• ChemBase编号: 519542
• 分子式: C26H31FN4O3
• 平均质量: 466.5477432
• 单一同位素质量: 466.23801909
• SMILES: c1(nc2c(n1C1CCN(C(=O)CCC(=O)N(C)C)CC1)ccc(c2)F)Cc1c(OC)cccc1
• Canonical SMILES: COc1ccccc1Cc1nc2c(n1C1CCN(CC1)C(=O)CCC(=O)N(C)C)ccc(c2)F
• InChI: InChI=1S/C26H31FN4O3/c1-29(2)25(32)10-11-26(33)30-14-12-20(13-15-30)31-22-9-8-19(27)17-21(22)28-24(31)16-18-6-4-5-7-23(18)34-3/h4-9,17,20H,10-16H2,1-3H3
• InChIKey: XYDBQRYSFGZCPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1H-1,3-benzodiazol-1-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide
• IUPAC传统名: 4-(4-{5-fluoro-2-[(2-methoxyphenyl)methyl]-1,3-benzodiazol-1-yl}piperidin-1-yl)-N,N-dimethyl-4-oxobutanamide
• 别名: 4-{4-[5-fluoro-2-(2-methoxybenzyl)-1H-benzimidazol-1-yl]-1-piperidinyl}-N,N-dimethyl-4-oxobutanamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.7807828
• LogD (pH = 7.4): 2.1371086
• Log P: 2.144588
• 摩尔折射率: 127.9386 cm^3
• 极化性: 50.115814 Å^3
• 极化表面积: 67.67 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: 5
• 质子供体: 0
• Log P: 2.66
• LOG S: -4.38
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6