N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

• ChemBase编号: 494981
• 分子式: C22H27N3O3
• 平均质量: 381.46808
• 单一同位素质量: 381.20524174
• SMILES: C(=O)(N1CCC(CC1)OCc1cnccc1)Nc1c(OCC(=C)C)cccc1
• Canonical SMILES: CC(=C)COc1ccccc1NC(=O)N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C22H27N3O3/c1-17(2)15-28-21-8-4-3-7-20(21)24-22(26)25-12-9-19(10-13-25)27-16-18-6-5-11-23-14-18/h3-8,11,14,19H,1,9-10,12-13,15-16H2,2H3,(H,24,26)
• InChIKey: GLOQEOAPRFGRJI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• IUPAC传统名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide
• 别名: N-{2-[(2-methylprop-2-en-1-yl)oxy]phenyl}-4-(pyridin-3-ylmethoxy)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 11.869432
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.54954
• LogD (pH = 7.4): 2.60885
• Log P: 2.6096895
• 摩尔折射率: 110.2302 cm^3
• 极化性: 42.00606 Å^3
• 极化表面积: 63.69 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: 2.9
• LOG S: -3.16
• 极化表面积: 63.69 Å^2
• 可自由旋转的化学键: 7