N-[(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide

• ChemBase编号: 782528
• 分子式: C19H21F3N2OS
• 平均质量: 382.4430496
• 单一同位素质量: 382.13266896
• SMILES: C(c1ccc(CN2CC(CNC(=O)c3sccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(c1cccs1)NCC1CCCN(C1)Cc1ccc(cc1)C(F)(F)F
• InChI: InChI=1S/C19H21F3N2OS/c20-19(21,22)16-7-5-14(6-8-16)12-24-9-1-3-15(13-24)11-23-18(25)17-4-2-10-26-17/h2,4-8,10,15H,1,3,9,11-13H2,(H,23,25)
• InChIKey: NVXJFVZAIJHIDG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• IUPAC传统名: N-[(1-{[4-(trifluoromethyl)phenyl]methyl}piperidin-3-yl)methyl]thiophene-2-carboxamide
• 别名: N-({1-[4-(trifluoromethyl)benzyl]-3-piperidinyl}methyl)-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.156064
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.1497576
• LogD (pH = 7.4): 2.884508
• Log P: 4.0917287
• 摩尔折射率: 97.6796 cm^3
• 极化性: 36.16081 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 4.05
• LOG S: -4.94
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5