N-(3,4-difluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-amine

• ChemBase编号: 662164
• 分子式: C20H22F2N2O
• 平均质量: 344.3982864
• 单一同位素质量: 344.17001977
• SMILES: N1(Cc2cc3c(OCC3)cc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: Fc1cc(ccc1F)NC1CCCN(C1)Cc1ccc2c(c1)CCO2
• InChI: InChI=1S/C20H22F2N2O/c21-18-5-4-16(11-19(18)22)23-17-2-1-8-24(13-17)12-14-3-6-20-15(10-14)7-9-25-20/h3-6,10-11,17,23H,1-2,7-9,12-13H2
• InChIKey: ASOVXYWVJVZTMX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-difluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-amine
• IUPAC传统名: N-(3,4-difluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)piperidin-3-amine
• 别名: N-(3,4-difluorophenyl)-1-(2,3-dihydro-1-benzofuran-5-ylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0301105
• LogD (pH = 7.4): 2.7950683
• Log P: 3.8223271
• 摩尔折射率: 96.3003 cm^3
• 极化性: 35.77674 Å^3
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.86
• LOG S: -4.56
• 极化表面积: 24.5 Å^2
• 可自由旋转的化学键: 4