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

• ChemBase编号: 588576
• 分子式: C21H25F3N2O2
• 平均质量: 394.4306096
• 单一同位素质量: 394.18681271
• SMILES: C(=O)(N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C)c1occc1
• Canonical SMILES: CN(C(=O)c1ccco1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H25F3N2O2/c1-25(20(27)19-8-4-12-28-19)14-17-6-3-10-26(15-17)11-9-16-5-2-7-18(13-16)21(22,23)24/h2,4-5,7-8,12-13,17H,3,6,9-11,14-15H2,1H3
• InChIKey: FBSBWAWIISMTQX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.5872433
• LogD (pH = 7.4): 2.211946
• Log P: 3.7514312
• 摩尔折射率: 102.8323 cm^3
• 极化性: 37.957714 Å^3
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.55
• 极化表面积: 36.69 Å^2
• 可自由旋转的化学键: 6