N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclohex-1-ene-1-carboxamide

• ChemBase编号: 608449
• 分子式: C18H22F3N3O
• 平均质量: 353.3819896
• 单一同位素质量: 353.171497
• SMILES: C(c1cnc(N2CC(NC(=O)C3=CCCCC3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(C1=CCCCC1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C18H22F3N3O/c19-18(20,21)14-8-9-16(22-11-14)24-10-4-7-15(12-24)23-17(25)13-5-2-1-3-6-13/h5,8-9,11,15H,1-4,6-7,10,12H2,(H,23,25)
• InChIKey: ZQLYHYJDZBLCGX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclohex-1-ene-1-carboxamide
• IUPAC传统名: N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}cyclohex-1-ene-1-carboxamide
• 别名: N-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}-1-cyclohexene-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.913064
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 3.5992045
• LogD (pH = 7.4): 3.7842345
• Log P: 3.7872405
• 摩尔折射率: 91.2998 cm^3
• 极化性: 33.24741 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -6.65
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 3