(3E)-2-[4-(morpholin-4-yl)piperidin-1-yl]-4-phenylbut-3-enoic acid

• ChemBase编号: 545803
• 分子式: C19H26N2O3
• 平均质量: 330.42134
• 单一同位素质量: 330.1943427
• SMILES: N1(C(/C=C/c2ccccc2)C(=O)O)CCC(N2CCOCC2)CC1
• Canonical SMILES: OC(=O)C(N1CCC(CC1)N1CCOCC1)/C=C/c1ccccc1
• InChI: InChI=1S/C19H26N2O3/c22-19(23)18(7-6-16-4-2-1-3-5-16)21-10-8-17(9-11-21)20-12-14-24-15-13-20/h1-7,17-18H,8-15H2,(H,22,23)/b7-6+
• InChIKey: QUOSMGDUJVOBFO-VOTSOKGWSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-2-[4-(morpholin-4-yl)piperidin-1-yl]-4-phenylbut-3-enoic acid
• IUPAC传统名: (3E)-2-[4-(morpholin-4-yl)piperidin-1-yl]-4-phenylbut-3-enoic acid
• 别名: (3E)-2-(4-morpholin-4-ylpiperidin-1-yl)-4-phenylbut-3-enoic acid

理论计算性质

JChem

• Acid pKa: 1.7707846
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.3774564
• LogD (pH = 7.4): -0.72892886
• Log P: -0.7236201
• 摩尔折射率: 95.2748 cm^3
• 极化性: 36.89771 Å^3
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.39
• LOG S: -5.72
• 极化表面积: 53.01 Å^2
• 可自由旋转的化学键: 5