N,1,3-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide

• ChemBase编号: 519192
• 分子式: C22H29F3N4O
• 平均质量: 422.4870696
• 单一同位素质量: 422.22934623
• SMILES: c1(n(nc(c1)C)C)C(=O)N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: Cc1nn(c(c1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C)C
• InChI: InChI=1S/C22H29F3N4O/c1-16-12-20(28(3)26-16)21(30)27(2)14-18-7-5-10-29(15-18)11-9-17-6-4-8-19(13-17)22(23,24)25/h4,6,8,12-13,18H,5,7,9-11,14-15H2,1-3H3
• InChIKey: PGUJTFXPDKANJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,1,3-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]-1H-pyrazole-5-carboxamide
• IUPAC传统名: N,2,5-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}piperidin-3-yl)methyl]pyrazole-3-carboxamide
• 别名: N,1,3-trimethyl-N-[(1-{2-[3-(trifluoromethyl)phenyl]ethyl}-3-piperidinyl)methyl]-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.042430863
• LogD (pH = 7.4): 1.5397781
• Log P: 3.170416
• 摩尔折射率: 123.8138 cm^3
• 极化性: 41.40509 Å^3
• 极化表面积: 41.37 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: 2.99
• LOG S: -5.54
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6