N-cyclopropyl-4-methoxy-3-[(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)oxy]benzamide

• ChemBase编号: 623631
• 分子式: C26H32N2O4
• 平均质量: 436.54328
• 单一同位素质量: 436.23620751
• SMILES: C(=O)(NC1CC1)c1cc(OC2CCN(Cc3c(OCC=C)cccc3)CC2)c(cc1)OC
• Canonical SMILES: C=CCOc1ccccc1CN1CCC(CC1)Oc1cc(ccc1OC)C(=O)NC1CC1
• InChI: InChI=1S/C26H32N2O4/c1-3-16-31-23-7-5-4-6-20(23)18-28-14-12-22(13-15-28)32-25-17-19(8-11-24(25)30-2)26(29)27-21-9-10-21/h3-8,11,17,21-22H,1,9-10,12-16,18H2,2H3,(H,27,29)
• InChIKey: SGTZZJYJAJWPAQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-4-methoxy-3-[(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)oxy]benzamide
• IUPAC传统名: N-cyclopropyl-4-methoxy-3-[(1-{[2-(prop-2-en-1-yloxy)phenyl]methyl}piperidin-4-yl)oxy]benzamide
• 别名: 3-({1-[2-(allyloxy)benzyl]-4-piperidinyl}oxy)-N-cyclopropyl-4-methoxybenzamide

理论计算性质

JChem

• Acid pKa: 14.807402
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1930778
• LogD (pH = 7.4): 2.935388
• Log P: 3.522642
• 摩尔折射率: 125.8603 cm^3
• 极化性: 48.54742 Å^3
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.63
• LOG S: -4.72
• 极化表面积: 60.03 Å^2
• 可自由旋转的化学键: 9