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

• ChemBase编号: 759520
• 分子式: C17H20F3N3OS
• 平均质量: 371.4204096
• 单一同位素质量: 371.12791794
• SMILES: C(c1cnc(N2CCC(NCC(c3sccc3)O)CC2)cc1)(F)(F)F
• Canonical SMILES: OC(c1cccs1)CNC1CCN(CC1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C17H20F3N3OS/c18-17(19,20)12-3-4-16(22-10-12)23-7-5-13(6-8-23)21-11-14(24)15-2-1-9-25-15/h1-4,9-10,13-14,21,24H,5-8,11H2
• InChIKey: OWKKRTTUTJBRNB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(thiophen-2-yl)-2-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)ethan-1-ol
• IUPAC传统名: 1-(thiophen-2-yl)-2-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)ethanol
• 别名: 1-(2-thienyl)-2-({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-4-yl}amino)ethanol

理论计算性质

JChem

• Acid pKa: 13.698375
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.3530757
• LogD (pH = 7.4): 1.0484356
• Log P: 2.986701
• 摩尔折射率: 92.2383 cm^3
• 极化性: 34.233105 Å^3
• 极化表面积: 48.39 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: 3
• 质子供体: 2
• Log P: 3.15
• LOG S: -3.59
• 极化表面积: 48.39 Å^2
• 可自由旋转的化学键: 6