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

• ChemBase编号: 777408
• 分子式: C15H19F3N4O
• 平均质量: 328.3327696
• 单一同位素质量: 328.15109591
• SMILES: C1(C(=O)NC2CN(c3ncc(C(F)(F)F)cc3)CCC2)(CC1)N
• Canonical SMILES: O=C(C1(N)CC1)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C15H19F3N4O/c16-15(17,18)10-3-4-12(20-8-10)22-7-1-2-11(9-22)21-13(23)14(19)5-6-14/h3-4,8,11H,1-2,5-7,9,19H2,(H,21,23)
• InChIKey: XOVBROLACQZYFY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.446228
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.1799263
• LogD (pH = 7.4): 0.66355497
• Log P: 1.5929325
• 摩尔折射率: 79.8324 cm^3
• 极化性: 29.576675 Å^3
• 极化表面积: 71.25 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: 3
• 质子供体: 2
• Log P: 1.74
• LOG S: -3.08
• 极化表面积: 71.25 Å^2
• 可自由旋转的化学键: 3