3-(thiophen-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide

• ChemBase编号: 820628
• 分子式: C18H20F3N3OS
• 平均质量: 383.4311096
• 单一同位素质量: 383.12791794
• SMILES: C(c1cnc(N2CC(NC(=O)CCc3cscc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCc1cscc1
• InChI: InChI=1S/C18H20F3N3OS/c19-18(20,21)14-4-5-16(22-10-14)24-8-1-2-15(11-24)23-17(25)6-3-13-7-9-26-12-13/h4-5,7,9-10,12,15H,1-3,6,8,11H2,(H,23,25)
• InChIKey: AHJHWHNLFHMFQR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(thiophen-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• IUPAC传统名: 3-(thiophen-3-yl)-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}propanamide
• 别名: 3-(3-thienyl)-N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 13.859991
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.694666
• LogD (pH = 7.4): 3.879695
• Log P: 3.882701
• 摩尔折射率: 95.6504 cm^3
• 极化性: 35.15492 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: 2
• 质子供体: 1
• Log P: 3.81
• LOG S: -6.43
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5