4-[hydroxy(pyridin-2-yl)methyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide

• ChemBase编号: 766600
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCC(C(c2ncccc2)O)CC1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(CC1)C(c1ccccn1)O
• InChI: InChI=1S/C22H27N3O3/c1-16(2)15-28-20-9-4-3-7-18(20)24-22(27)25-13-10-17(11-14-25)21(26)19-8-5-6-12-23-19/h3-9,12,17,21,26H,1,10-11,13-15H2,2H3,(H,24,27)
• InChIKey: DZQSCASVIHKHQM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[hydroxy(pyridin-2-yl)methyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide
• IUPAC传统名: 4-[hydroxy(pyridin-2-yl)methyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide
• 别名: 4-[hydroxy(pyridin-2-yl)methyl]-N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.861122
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6712275
• LogD (pH = 7.4): 2.719917
• Log P: 2.7205918
• 摩尔折射率: 109.5201 cm^3
• 极化性: 41.934246 Å^3
• 极化表面积: 74.69 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: 4
• 质子供体: 2
• Log P: 2.18
• LOG S: -2.54
• 极化表面积: 74.69 Å^2
• 可自由旋转的化学键: 6