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

• ChemBase编号: 638554
• 分子式: C22H27F3N4O
• 平均质量: 420.4711896
• 单一同位素质量: 420.21369616
• SMILES: C(=O)(c1ncc(nc1)C)N(CC1CN(CCc2cc(C(F)(F)F)ccc2)CCC1)C
• Canonical SMILES: Cc1cnc(cn1)C(=O)N(CC1CCCN(C1)CCc1cccc(c1)C(F)(F)F)C
• InChI: InChI=1S/C22H27F3N4O/c1-16-12-27-20(13-26-16)21(30)28(2)14-18-6-4-9-29(15-18)10-8-17-5-3-7-19(11-17)22(23,24)25/h3,5,7,11-13,18H,4,6,8-10,14-15H2,1-2H3
• InChIKey: MNYMXSNDUNATRN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.40020552
• LogD (pH = 7.4): 1.2172658
• Log P: 2.7730603
• 摩尔折射率: 110.3471 cm^3
• 极化性: 41.045963 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: 2.54
• LOG S: -4.74
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 6