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

• ChemBase编号: 445804
• 分子式: C21H21F3N4O2
• 平均质量: 418.4122496
• 单一同位素质量: 418.16166059
• SMILES: c12c(non1)ccc(c2)CN1CC(CNC(=O)c2cc(C(F)(F)F)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(F)(F)F)NCC1CCCN(C1)Cc1ccc2c(c1)non2
• InChI: InChI=1S/C21H21F3N4O2/c22-21(23,24)17-5-1-4-16(10-17)20(29)25-11-15-3-2-8-28(13-15)12-14-6-7-18-19(9-14)27-30-26-18/h1,4-7,9-10,15H,2-3,8,11-13H2,(H,25,29)
• InChIKey: YUXXKZDJCVKSPZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.586366
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7324202
• LogD (pH = 7.4): 2.4968235
• Log P: 3.52887
• 摩尔折射率: 106.8665 cm^3
• 极化性: 40.10618 Å^3
• 极化表面积: 71.26 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: 5
• 质子供体: 1
• Log P: 4.18
• LOG S: -4.92
• 极化表面积: 71.26 Å^2
• 可自由旋转的化学键: 5