N,2,6-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrimidine-4-carboxamide

• ChemBase编号: 406153
• 分子式: C23H29F3N4O
• 平均质量: 434.4977696
• 单一同位素质量: 434.22934623
• SMILES: c1(C(=O)N(CC2CN(CCc3cc(C(F)(F)F)ccc3)CCC2)C)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H29F3N4O/c1-16-12-21(28-17(2)27-16)22(31)29(3)14-19-7-5-10-30(15-19)11-9-18-6-4-8-20(13-18)23(24,25)26/h4,6,8,12-13,19H,5,7,9-11,14-15H2,1-3H3
• InChIKey: WWYQSQVJQKLGPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2,6-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrimidine-4-carboxamide
• 别名: N,2,6-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-4-pyrimidinecarboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.5394779
• LogD (pH = 7.4): 2.2132335
• Log P: 3.7776396
• 摩尔折射率: 115.9496 cm^3
• 极化性: 42.801857 Å^3
• 极化表面积: 49.33 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: 4
• 质子供体: 0
• Log P: 3.04
• LOG S: -5.38
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6