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

• ChemBase编号: 391617
• 分子式: C25H33FN4
• 平均质量: 408.5547232
• 单一同位素质量: 408.2689253
• SMILES: c1(nc2c(n1C)cccc2)CN(CC1CN(CCc2cc(F)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1nc2c(n1C)cccc2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H33FN4/c1-3-29(19-25-27-23-11-4-5-12-24(23)28(25)2)17-21-9-7-14-30(18-21)15-13-20-8-6-10-22(26)16-20/h4-6,8,10-12,16,21H,3,7,9,13-15,17-19H2,1-2H3
• InChIKey: XENOWXUDZOEDRO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.101238474
• LogD (pH = 7.4): 2.587175
• Log P: 4.539351
• 摩尔折射率: 122.2378 cm^3
• 极化性: 48.189293 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: -4.06
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 7