N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide

• ChemBase编号: 439705
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: C(c1cc(C(=O)NCC2CN(Cc3ncccc3)CCC2)ccc1)(F)(F)F
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C20H22F3N3O/c21-20(22,23)17-7-3-6-16(11-17)19(27)25-12-15-5-4-10-26(13-15)14-18-8-1-2-9-24-18/h1-3,6-9,11,15H,4-5,10,12-14H2,(H,25,27)
• InChIKey: QUWOKSOZQYNLBS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• IUPAC传统名: N-{[1-(pyridin-2-ylmethyl)piperidin-3-yl]methyl}-3-(trifluoromethyl)benzamide
• 别名: N-{[1-(2-pyridinylmethyl)-3-piperidinyl]methyl}-3-(trifluoromethyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.586365
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.0138751
• LogD (pH = 7.4): 2.6661162
• Log P: 3.042647
• 摩尔折射率: 98.1106 cm^3
• 极化性: 36.545834 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.06
• LOG S: -4.79
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5