ethyl[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine

• ChemBase编号: 348961
• 分子式: C24H30F2N4
• 平均质量: 412.5186064
• 单一同位素质量: 412.24385342
• SMILES: n1c([nH]c2c1ccc(c2)F)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1[nH]c2c(n1)ccc(c2)F)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C24H30F2N4/c1-2-29(17-24-27-22-9-8-21(26)14-23(22)28-24)15-19-6-4-11-30(16-19)12-10-18-5-3-7-20(25)13-18/h3,5,7-9,13-14,19H,2,4,6,10-12,15-17H2,1H3,(H,27,28)
• InChIKey: XMCDJYZDHLYEKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl[(6-fluoro-1H-1,3-benzodiazol-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine
• IUPAC传统名: ethyl[(5-fluoro-3H-1,3-benzodiazol-2-yl)methyl]({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)amine
• 别名: N-[(6-fluoro-1H-benzimidazol-2-yl)methyl]-N-({1-[2-(3-fluorophenyl)ethyl]-3-piperidinyl}methyl)ethanamine

理论计算性质

JChem

• Acid pKa: 11.086721
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.15979178
• LogD (pH = 7.4): 2.512881
• Log P: 4.3563485
• 摩尔折射率: 117.5575 cm^3
• 极化性: 46.040737 Å^3
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 4.9
• LOG S: -4.5
• 极化表面积: 35.16 Å^2
• 可自由旋转的化学键: 7