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

• ChemBase编号: 473258
• 分子式: C23H29F3N4O
• 平均质量: 434.4977696
• 单一同位素质量: 434.22934623
• SMILES: c1(C(=O)N(CC2CCN(CCc3cc(C(F)(F)F)ccc3)CC2)C)nc(nc(c1)C)C
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N(CC1CCN(CC1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C23H29F3N4O/c1-16-13-21(28-17(2)27-16)22(31)29(3)15-19-8-11-30(12-9-19)10-7-18-5-4-6-20(14-18)23(24,25)26/h4-6,13-14,19H,7-12,15H2,1-3H3
• InChIKey: GRVXDDDUATUHAJ-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-4-yl)methyl]pyrimidine-4-carboxamide
• IUPAC传统名: N,2,6-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-4-yl)methyl]pyrimidine-4-carboxamide
• 别名: N,2,6-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-4-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): 0.49810895
• LogD (pH = 7.4): 2.1742048
• Log P: 3.732322
• 摩尔折射率: 116.0484 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