5-methyl-N-(2-methylprop-2-en-1-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 532124
• 分子式: C23H29N3O2
• 平均质量: 379.49526
• 单一同位素质量: 379.22597718
• SMILES: c1(C(=O)NCC(=C)C)c(OC2CCN(Cc3ccncc3)CC2)ccc(c1)C
• Canonical SMILES: CC(=C)CNC(=O)c1cc(C)ccc1OC1CCN(CC1)Cc1ccncc1
• InChI: InChI=1S/C23H29N3O2/c1-17(2)15-25-23(27)21-14-18(3)4-5-22(21)28-20-8-12-26(13-9-20)16-19-6-10-24-11-7-19/h4-7,10-11,14,20H,1,8-9,12-13,15-16H2,2-3H3,(H,25,27)
• InChIKey: LIEOQYFSUMRPBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-N-(2-methylprop-2-en-1-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• IUPAC传统名: 5-methyl-N-(2-methylprop-2-en-1-yl)-2-{[1-(pyridin-4-ylmethyl)piperidin-4-yl]oxy}benzamide
• 别名: 5-methyl-N-(2-methyl-2-propen-1-yl)-2-{[1-(4-pyridinylmethyl)-4-piperidinyl]oxy}benzamide

理论计算性质

JChem

• Acid pKa: 14.200754
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.4682765
• LogD (pH = 7.4): 2.2308238
• Log P: 2.9115303
• 摩尔折射率: 112.889 cm^3
• 极化性: 43.271973 Å^3
• 极化表面积: 54.46 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: 3.01
• LOG S: -4.73
• 极化表面积: 54.46 Å^2
• 可自由旋转的化学键: 7