(furan-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine

• ChemBase编号: 823193
• 分子式: C21H27F3N2O
• 平均质量: 380.4470896
• 单一同位素质量: 380.20754815
• SMILES: C(c1cc(CCN2CC(CN(Cc3occc3)C)CCC2)ccc1)(F)(F)F
• Canonical SMILES: CN(Cc1ccco1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H27F3N2O/c1-25(16-20-8-4-12-27-20)14-18-6-3-10-26(15-18)11-9-17-5-2-7-19(13-17)21(22,23)24/h2,4-5,7-8,12-13,18H,3,6,9-11,14-16H2,1H3
• InChIKey: YROHGKAOEWGSDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (furan-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• IUPAC传统名: (furan-2-ylmethyl)(methyl)[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]amine
• 别名: (2-furylmethyl)methyl[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]amine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.7787859
• LogD (pH = 7.4): 1.9309962
• Log P: 4.3948355
• 摩尔折射率: 102.5032 cm^3
• 极化性: 38.397167 Å^3
• 极化表面积: 19.62 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: 3
• 质子供体: 0
• Log P: 4.64
• LOG S: -3.63
• 极化表面积: 19.62 Å^2
• 可自由旋转的化学键: 7