1-{4-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]thiophen-2-yl}ethan-1-one

• ChemBase编号: 630498
• 分子式: C18H20F3N3OS
• 平均质量: 383.4311096
• 单一同位素质量: 383.12791794
• SMILES: C(c1cnc(N2CC(NCc3cc(sc3)C(=O)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: CC(=O)c1scc(c1)CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H20F3N3OS/c1-12(25)16-7-13(11-26-16)8-22-15-3-2-6-24(10-15)17-5-4-14(9-23-17)18(19,20)21/h4-5,7,9,11,15,22H,2-3,6,8,10H2,1H3
• InChIKey: SCUDUVUEJWQRRF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]thiophen-2-yl}ethan-1-one
• IUPAC传统名: 1-{4-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]thiophen-2-yl}ethanone
• 别名: 1-{4-[({1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}amino)methyl]-2-thienyl}ethanone

理论计算性质

JChem

• LogD (pH = 7.4): 2.3027475
• Log P: 3.6320863
• 摩尔折射率: 96.4578 cm^3
• 极化性: 35.511898 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
• Acid pKa: 14.913965
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.7006209

Provided by Chembridge

• Log P: 3.63
• LOG S: -5.34
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5
• 质子受体: 3
• 质子供体: 1