N-({1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)furan-2-carboxamide

• ChemBase编号: 343259
• 分子式: C21H26N2O4
• 平均质量: 370.44214
• 单一同位素质量: 370.18925732
• SMILES: C(=O)(c1occc1)NCC1CN(C/C=C/c2cc(c(cc2)O)OC)CCC1
• Canonical SMILES: COc1cc(/C=C/CN2CCCC(C2)CNC(=O)c2ccco2)ccc1O
• InChI: InChI=1S/C21H26N2O4/c1-26-20-13-16(8-9-18(20)24)5-2-10-23-11-3-6-17(15-23)14-22-21(25)19-7-4-12-27-19/h2,4-5,7-9,12-13,17,24H,3,6,10-11,14-15H2,1H3,(H,22,25)/b5-2+
• InChIKey: VWJCBUUYMLPWFX-GORDUTHDSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)furan-2-carboxamide
• IUPAC传统名: N-({1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-yl]piperidin-3-yl}methyl)furan-2-carboxamide
• 别名: N-({1-[(2E)-3-(4-hydroxy-3-methoxyphenyl)-2-propen-1-yl]-3-piperidinyl}methyl)-2-furamide

理论计算性质

JChem

• Acid pKa: 10.002764
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.13258398
• LogD (pH = 7.4): 1.6400174
• Log P: 2.4008358
• 摩尔折射率: 105.9696 cm^3
• 极化性: 39.956947 Å^3
• 极化表面积: 74.94 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: 5
• 质子供体: 2
• Log P: 2.27
• LOG S: -4.0
• 极化表面积: 74.94 Å^2
• 可自由旋转的化学键: 6