N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide

• ChemBase编号: 438785
• 分子式: C21H26F3N3O
• 平均质量: 393.4458496
• 单一同位素质量: 393.20279713
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)c[nH]cc1
• Canonical SMILES: CN(C(=O)c1c[nH]cc1)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H26F3N3O/c1-26(20(28)18-5-9-25-14-18)15-17-7-11-27(12-8-17)10-6-16-3-2-4-19(13-16)21(22,23)24/h2-5,9,13-14,17,25H,6-8,10-12,15H2,1H3
• InChIKey: ZKSCDULBEFAHIH-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]-1H-pyrrole-3-carboxamide
• IUPAC传统名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide
• 别名: N-methyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]-1H-pyrrole-3-carboxamide

理论计算性质

JChem

• Acid pKa: 14.715202
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.5556984
• LogD (pH = 7.4): 2.1727211
• Log P: 3.729512
• 摩尔折射率: 105.299 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: 2.36
• LOG S: -4.08
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7