{[2-(difluoromethoxy)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine

• ChemBase编号: 521094
• 分子式: C23H31F2N3O2
• 平均质量: 419.5079464
• 单一同位素质量: 419.23843369
• SMILES: c1(c(OC(F)F)cccc1)CN(Cc1ccncc1)CC1CCN(CC1)CCOC
• Canonical SMILES: COCCN1CCC(CC1)CN(Cc1ccccc1OC(F)F)Cc1ccncc1
• InChI: InChI=1S/C23H31F2N3O2/c1-29-15-14-27-12-8-20(9-13-27)17-28(16-19-6-10-26-11-7-19)18-21-4-2-3-5-22(21)30-23(24)25/h2-7,10-11,20,23H,8-9,12-18H2,1H3
• InChIKey: CEPQSRYWLCOYNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[2-(difluoromethoxy)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• IUPAC传统名: {[2-(difluoromethoxy)phenyl]methyl}({[1-(2-methoxyethyl)piperidin-4-yl]methyl})(pyridin-4-ylmethyl)amine
• 别名: 1-[2-(difluoromethoxy)phenyl]-N-{[1-(2-methoxyethyl)-4-piperidinyl]methyl}-N-(4-pyridinylmethyl)methanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -2.459253
• LogD (pH = 7.4): 0.8447437
• Log P: 3.6309617
• 摩尔折射率: 114.8411 cm^3
• 极化性: 44.19863 Å^3
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 3.33
• LOG S: -2.12
• 极化表面积: 37.83 Å^2
• 可自由旋转的化学键: 10