1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

• ChemBase编号: 514965
• 分子式: C22H32N2O4
• 平均质量: 388.50048
• 单一同位素质量: 388.23620751
• SMILES: C(=O)(N1CCC(CC1)(CN1CCCC1)O)c1cc(c(cc1)OCC=C)OCC
• Canonical SMILES: C=CCOc1ccc(cc1OCC)C(=O)N1CCC(CC1)(O)CN1CCCC1
• InChI: InChI=1S/C22H32N2O4/c1-3-15-28-19-8-7-18(16-20(19)27-4-2)21(25)24-13-9-22(26,10-14-24)17-23-11-5-6-12-23/h3,7-8,16,26H,1,4-6,9-15,17H2,2H3
• InChIKey: QTQSRRAFNMEFAN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• IUPAC传统名: 1-[3-ethoxy-4-(prop-2-en-1-yloxy)benzoyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol
• 别名: 1-[4-(allyloxy)-3-ethoxybenzoyl]-4-(pyrrolidin-1-ylmethyl)piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 14.328552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.7210666
• LogD (pH = 7.4): -0.61930496
• Log P: 1.7102238
• 摩尔折射率: 110.9415 cm^3
• 极化性: 42.58591 Å^3
• 极化表面积: 62.24 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: 5
• 质子供体: 1
• Log P: 1.92
• LOG S: -3.67
• 极化表面积: 62.24 Å^2
• 可自由旋转的化学键: 8