N'1-methyl-N'1-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]cyclopropane-1,1-dicarboxamide

• ChemBase编号: 522883
• 分子式: C21H28F3N3O2
• 平均质量: 411.4611296
• 单一同位素质量: 411.21336181
• SMILES: C1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)(CC1)C(=O)N
• Canonical SMILES: CN(C(=O)C1(CC1)C(=O)N)CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F
• InChI: InChI=1S/C21H28F3N3O2/c1-26(19(29)20(8-9-20)18(25)28)14-16-6-11-27(12-7-16)10-5-15-3-2-4-17(13-15)21(22,23)24/h2-4,13,16H,5-12,14H2,1H3,(H2,25,28)
• InChIKey: MJBMWPIPKUJCTL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N'1-methyl-N'1-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]cyclopropane-1,1-dicarboxamide
• IUPAC传统名: N'1-methyl-N'1-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]cyclopropane-1,1-dicarboxamide
• 别名: N~1~-methyl-N~1~-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-piperidinyl)methyl]-1,1-cyclopropanedicarboxamide

理论计算性质

JChem

• Acid pKa: 16.103495
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -0.65779954
• LogD (pH = 7.4): 0.959223
• Log P: 2.516014
• 摩尔折射率: 105.3093 cm^3
• 极化性: 39.5773 Å^3
• 极化表面积: 66.64 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: 1
• Log P: 2.26
• LOG S: -3.23
• 极化表面积: 66.64 Å^2
• 可自由旋转的化学键: 7