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

• ChemBase编号: 580862
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)c[nH]cc1
• Canonical SMILES: CN(C(=O)c1c[nH]cc1)CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-26(20(28)18-7-9-25-13-18)14-17-5-3-10-27(15-17)11-8-16-4-2-6-19(12-16)21(22,23)24/h2,4,6-7,9,12-13,17,25H,3,5,8,10-11,14-15H2,1H3
• InChIKey: LCNYEQZFROMWLB-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]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrrole-3-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.715124
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5646255
• LogD (pH = 7.4): 2.1528323
• Log P: 3.7710688
• 摩尔折射率: 105.2002 cm^3
• 极化性: 38.752094 Å^3
• 极化表面积: 39.34 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: 2
• 质子供体: 1
• Log P: 2.32
• LOG S: -4.05
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7