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

• ChemBase编号: 573738
• 分子式: C27H38N4O
• 平均质量: 434.61682
• 单一同位素质量: 434.30456186
• SMILES: c1(nc2c(n1CC)cccc2)CN(CC1CN(CCc2cc(OC)ccc2)CCC1)CC
• Canonical SMILES: CCN(Cc1nc2c(n1CC)cccc2)CC1CCCN(C1)CCc1cccc(c1)OC
• InChI: InChI=1S/C27H38N4O/c1-4-29(21-27-28-25-13-6-7-14-26(25)31(27)5-2)19-23-11-9-16-30(20-23)17-15-22-10-8-12-24(18-22)32-3/h6-8,10,12-14,18,23H,4-5,9,11,15-17,19-21H2,1-3H3
• InChIKey: FXDABLPJVQIRHV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.14328174
• LogD (pH = 7.4): 2.4067245
• Log P: 4.5957856
• 摩尔折射率: 133.2332 cm^3
• 极化性: 52.94484 Å^3
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 5.0
• LOG S: -3.53
• 极化表面积: 33.53 Å^2
• 可自由旋转的化学键: 7