N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

• ChemBase编号: 387713
• 分子式: C25H29F3N2O2
• 平均质量: 446.5051696
• 单一同位素质量: 446.21811284
• SMILES: C1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)Oc2c(C1)cccc2
• Canonical SMILES: O=C(C1Cc2c(O1)cccc2)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C25H29F3N2O2/c1-29(24(31)23-16-20-6-2-3-8-22(20)32-23)17-19-10-13-30(14-11-19)12-9-18-5-4-7-21(15-18)25(26,27)28/h2-8,15,19,23H,9-14,16-17H2,1H3
• InChIKey: RHSQRVJZLYPKHH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-2,3-dihydro-1-benzofuran-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.7222595
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.3903883
• LogD (pH = 7.4): 3.0074108
• Log P: 4.564202
• 摩尔折射率: 118.8867 cm^3
• 极化性: 44.85853 Å^3
• 极化表面积: 32.78 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: 4.62
• LOG S: -5.17
• 极化表面积: 32.78 Å^2
• 可自由旋转的化学键: 6