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

• ChemBase编号: 510819
• 分子式: C19H21F3N4O
• 平均质量: 378.3914496
• 单一同位素质量: 378.16674597
• SMILES: C(c1cnc(N2CC(NC(=O)CCc3ncccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: O=C(NC1CCCN(C1)c1ccc(cn1)C(F)(F)F)CCc1ccccn1
• InChI: InChI=1S/C19H21F3N4O/c20-19(21,22)14-6-8-17(24-12-14)26-11-3-5-16(13-26)25-18(27)9-7-15-4-1-2-10-23-15/h1-2,4,6,8,10,12,16H,3,5,7,9,11,13H2,(H,25,27)
• InChIKey: FKAGZIUYXIZKOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.767503
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.5243077
• LogD (pH = 7.4): 2.7548814
• Log P: 2.7585027
• 摩尔折射率: 95.9639 cm^3
• 极化性: 35.54691 Å^3
• 极化表面积: 58.12 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: 2.66
• LOG S: -6.07
• 极化表面积: 58.12 Å^2
• 可自由旋转的化学键: 5