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

• ChemBase编号: 324489
• 分子式: C25H33FN4
• 平均质量: 408.5547232
• 单一同位素质量: 408.2689253
• SMILES: c1(nc2c(n1CC)cccc2)CN(CC1CN(CCc2c(F)cccc2)CCC1)C
• Canonical SMILES: CCn1c(CN(CC2CCCN(C2)CCc2ccccc2F)C)nc2c1cccc2
• InChI: InChI=1S/C25H33FN4/c1-3-30-24-13-7-6-12-23(24)27-25(30)19-28(2)17-20-9-8-15-29(18-20)16-14-21-10-4-5-11-22(21)26/h4-7,10-13,20H,3,8-9,14-19H2,1-2H3
• InChIKey: DNLBTQCOIICAPP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.1274907
• LogD (pH = 7.4): 2.6418643
• Log P: 4.539351
• 摩尔折射率: 122.2378 cm^3
• 极化性: 48.190575 Å^3
• 极化表面积: 24.3 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: 4
• 质子供体: 0
• Log P: 4.69
• LOG S: -4.03
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7