3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide

• ChemBase编号: 373920
• 分子式: C23H25F3N4O2
• 平均质量: 446.4654096
• 单一同位素质量: 446.19296072
• SMILES: c12c(non1)ccc(c2)CN1CCC(CCC(=O)NCc2cc(C(F)(F)F)ccc2)CC1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C23H25F3N4O2/c24-23(25,26)19-3-1-2-17(12-19)14-27-22(31)7-5-16-8-10-30(11-9-16)15-18-4-6-20-21(13-18)29-32-28-20/h1-4,6,12-13,16H,5,7-11,14-15H2,(H,27,31)
• InChIKey: UCOWDZYSFNVENW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• IUPAC传统名: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)piperidin-4-yl]-N-{[3-(trifluoromethyl)phenyl]methyl}propanamide
• 别名: 3-[1-(2,1,3-benzoxadiazol-5-ylmethyl)-4-piperidinyl]-N-[3-(trifluoromethyl)benzyl]propanamide

理论计算性质

JChem

• Acid pKa: 14.022671
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.91930383
• LogD (pH = 7.4): 2.6034992
• Log P: 3.9900012
• 摩尔折射率: 115.5407 cm^3
• 极化性: 43.965755 Å^3
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 4.44
• LOG S: -5.01
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 7