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

• ChemBase编号: 379822
• 分子式: C17H23F3N4O2
• 平均质量: 372.3853296
• 单一同位素质量: 372.17731066
• SMILES: C(c1cnc(N2CC(NC(=O)CCN3OCCC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCN1CCCO1
• InChI: InChI=1S/C17H23F3N4O2/c18-17(19,20)13-4-5-15(21-11-13)23-7-1-3-14(12-23)22-16(25)6-9-24-8-2-10-26-24/h4-5,11,14H,1-3,6-10,12H2,(H,22,25)
• InChIKey: VAIKVRYCABJDRM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.891343
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.2651644
• LogD (pH = 7.4): 1.4503536
• Log P: 1.4533616
• 摩尔折射率: 91.1987 cm^3
• 极化性: 33.966022 Å^3
• 极化表面积: 57.7 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: 1
• Log P: 4.22
• LOG S: -3.77
• 极化表面积: 57.7 Å^2
• 可自由旋转的化学键: 5