1-{6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyridin-3-yl}ethan-1-one

• ChemBase编号: 843884
• 分子式: C15H22N2O2
• 平均质量: 262.34738
• 单一同位素质量: 262.16812795
• SMILES: N1(c2ncc(C(=O)C)cc2)CCC(C(O)(C)C)CC1
• Canonical SMILES: CC(=O)c1ccc(nc1)N1CCC(CC1)C(O)(C)C
• InChI: InChI=1S/C15H22N2O2/c1-11(18)12-4-5-14(16-10-12)17-8-6-13(7-9-17)15(2,3)19/h4-5,10,13,19H,6-9H2,1-3H3
• InChIKey: XIBKOSJKKYWVIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyridin-3-yl}ethan-1-one
• IUPAC传统名: 1-{6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyridin-3-yl}ethanone
• 别名: 1-{6-[4-(1-hydroxy-1-methylethyl)-1-piperidinyl]-3-pyridinyl}ethanone

理论计算性质

JChem

• Acid pKa: 15.024094
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.350905
• LogD (pH = 7.4): 1.4894221
• Log P: 1.4915344
• 摩尔折射率: 76.6453 cm^3
• 极化性: 28.927488 Å^3
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.63
• LOG S: -2.5
• 极化表面积: 53.43 Å^2
• 可自由旋转的化学键: 3