2,3-dimethoxy-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzamide

• ChemBase编号: 595512
• 分子式: C24H28N2O3
• 平均质量: 392.49072
• 单一同位素质量: 392.20999277
• SMILES: c1(C(=O)NCC2CN(CC#Cc3ccccc3)CCC2)c(c(OC)ccc1)OC
• Canonical SMILES: COc1c(OC)cccc1C(=O)NCC1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C24H28N2O3/c1-28-22-14-6-13-21(23(22)29-2)24(27)25-17-20-12-8-16-26(18-20)15-7-11-19-9-4-3-5-10-19/h3-6,9-10,13-14,20H,8,12,15-18H2,1-2H3,(H,25,27)
• InChIKey: ZYNMNFWMLBGONJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,3-dimethoxy-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzamide
• IUPAC传统名: 2,3-dimethoxy-N-{[1-(3-phenylprop-2-yn-1-yl)piperidin-3-yl]methyl}benzamide
• 别名: 2,3-dimethoxy-N-{[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methyl}benzamide

理论计算性质

JChem

• Acid pKa: 13.82118
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.2979409
• LogD (pH = 7.4): 2.997278
• Log P: 3.4595003
• 摩尔折射率: 113.3743 cm^3
• 极化性: 44.06012 Å^3
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 8
• 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: -4.88
• 极化表面积: 50.8 Å^2
• 可自由旋转的化学键: 6