1-{3-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]phenyl}ethan-1-one

• ChemBase编号: 359478
• 分子式: C20H22F3N3O
• 平均质量: 377.4033896
• 单一同位素质量: 377.171497
• SMILES: C(c1cnc(N2CC(NCc3cc(C(=O)C)ccc3)CCC2)cc1)(F)(F)F
• Canonical SMILES: CC(=O)c1cccc(c1)CNC1CCCN(C1)c1ccc(cn1)C(F)(F)F
• InChI: InChI=1S/C20H22F3N3O/c1-14(27)16-5-2-4-15(10-16)11-24-18-6-3-9-26(13-18)19-8-7-17(12-25-19)20(21,22)23/h2,4-5,7-8,10,12,18,24H,3,6,9,11,13H2,1H3
• InChIKey: MKKBXBKMLSIYCT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]phenyl}ethan-1-one
• IUPAC传统名: 1-{3-[({1-[5-(trifluoromethyl)pyridin-2-yl]piperidin-3-yl}amino)methyl]phenyl}ethanone
• 别名: 1-{3-[({1-[5-(trifluoromethyl)-2-pyridinyl]-3-piperidinyl}amino)methyl]phenyl}ethanone

理论计算性质

JChem

• Acid pKa: 16.060705
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.618107
• LogD (pH = 7.4): 1.9824022
• Log P: 3.719205
• 摩尔折射率: 99.5679 cm^3
• 极化性: 36.73618 Å^3
• 极化表面积: 45.23 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: 3.86
• LOG S: -5.06
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5