{1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-3-ethylpiperidin-3-yl}methanol

• ChemBase编号: 494078
• 分子式: C20H29NO4
• 平均质量: 347.44856
• 单一同位素质量: 347.20965841
• SMILES: N1(C(=O)c2cc(c(cc2)OCC=C)OCC)CC(CO)(CCC1)CC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1CCCC(C1)(CC)CO
• InChI: InChI=1S/C20H29NO4/c1-4-12-25-17-9-8-16(13-18(17)24-6-3)19(23)21-11-7-10-20(5-2,14-21)15-22/h4,8-9,13,22H,1,5-7,10-12,14-15H2,2-3H3
• InChIKey: NNCMXADQJGEAJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-3-ethylpiperidin-3-yl}methanol
• IUPAC传统名: {1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-3-ethylpiperidin-3-yl}methanol
• 别名: {1-[4-(allyloxy)-3-ethoxybenzoyl]-3-ethylpiperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.070914
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.8010905
• LogD (pH = 7.4): 2.8010907
• Log P: 2.8010907
• 摩尔折射率: 99.1549 cm^3
• 极化性: 38.103893 Å^3
• 极化表面积: 59.0 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: 2.58
• LOG S: -3.94
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8