1-{[4-(difluoromethoxy)phenyl]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine

• ChemBase编号: 515094
• 分子式: C21H27F2N3O
• 平均质量: 375.4553864
• 单一同位素质量: 375.21221894
• SMILES: N1(CC(N(Cc2ccncc2)CC)CCC1)Cc1ccc(OC(F)F)cc1
• Canonical SMILES: CCN(C1CCCN(C1)Cc1ccc(cc1)OC(F)F)Cc1ccncc1
• InChI: InChI=1S/C21H27F2N3O/c1-2-26(15-18-9-11-24-12-10-18)19-4-3-13-25(16-19)14-17-5-7-20(8-6-17)27-21(22)23/h5-12,19,21H,2-4,13-16H2,1H3
• InChIKey: FOOFNFMNWSUOMZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[4-(difluoromethoxy)phenyl]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• IUPAC传统名: 1-{[4-(difluoromethoxy)phenyl]methyl}-N-ethyl-N-(pyridin-4-ylmethyl)piperidin-3-amine
• 别名: 1-[4-(difluoromethoxy)benzyl]-N-ethyl-N-(4-pyridinylmethyl)-3-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5240863
• LogD (pH = 7.4): 2.1394324
• Log P: 4.031547
• 摩尔折射率: 103.5074 cm^3
• 极化性: 39.812607 Å^3
• 极化表面积: 28.6 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: 4.13
• LOG S: -2.26
• 极化表面积: 28.6 Å^2
• 可自由旋转的化学键: 6