2-[methyl(pyridin-3-ylmethyl)amino]-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide

• ChemBase编号: 424919
• 分子式: C20H24F3N5O
• 平均质量: 407.4326696
• 单一同位素质量: 407.19329507
• SMILES: C(c1cnc(N2CC(NC(=O)CN(Cc3cnccc3)C)CCC2)cc1)(F)(F)F
• Canonical SMILES: CN(Cc1cccnc1)CC(=O)NC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H24F3N5O/c1-27(12-15-4-2-8-24-10-15)14-19(29)26-17-5-3-9-28(13-17)18-7-6-16(11-25-18)20(21,22)23/h2,4,6-8,10-11,17H,3,5,9,12-14H2,1H3,(H,26,29)
• InChIKey: VSVVDHMAPCAWJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• IUPAC传统名: 2-[methyl(pyridin-3-ylmethyl)amino]-N-{1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}acetamide
• 别名: N~2~-methyl-N~2~-(3-pyridinylmethyl)-N~1~-{1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}glycinamide

理论计算性质

JChem

• Acid pKa: 13.616529
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.82629025
• LogD (pH = 7.4): 2.1426766
• Log P: 2.22165
• 摩尔折射率: 105.1064 cm^3
• 极化性: 38.895363 Å^3
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.82
• LOG S: -4.25
• 极化表面积: 61.36 Å^2
• 可自由旋转的化学键: 6