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

• ChemBase编号: 829268
• 分子式: C21H23F3N2O2S
• 平均质量: 424.4797296
• 单一同位素质量: 424.14323365
• SMILES: C(=O)(c1cscc1)N1CCC(CC1)CCC(=O)NCc1cc(C(F)(F)F)ccc1
• Canonical SMILES: O=C(NCc1cccc(c1)C(F)(F)F)CCC1CCN(CC1)C(=O)c1cscc1
• InChI: InChI=1S/C21H23F3N2O2S/c22-21(23,24)18-3-1-2-16(12-18)13-25-19(27)5-4-15-6-9-26(10-7-15)20(28)17-8-11-29-14-17/h1-3,8,11-12,14-15H,4-7,9-10,13H2,(H,25,27)
• InChIKey: YHHIHOQHCRYEOH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.803343
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.777016
• LogD (pH = 7.4): 3.777016
• Log P: 3.777016
• 摩尔折射率: 106.8988 cm^3
• 极化性: 39.580162 Å^3
• 极化表面积: 49.41 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: 2
• 质子供体: 1
• Log P: 3.23
• LOG S: -6.55
• 极化表面积: 49.41 Å^2
• 可自由旋转的化学键: 6