(3E)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}pent-3-enamide

• ChemBase编号: 433398
• 分子式: C17H24N2O2
• 平均质量: 288.38466
• 单一同位素质量: 288.18377802
• SMILES: N1(Cc2cc(O)ccc2)CCC(NC(=O)C/C=C/C)CC1
• Canonical SMILES: C/C=C/CC(=O)NC1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C17H24N2O2/c1-2-3-7-17(21)18-15-8-10-19(11-9-15)13-14-5-4-6-16(20)12-14/h2-6,12,15,20H,7-11,13H2,1H3,(H,18,21)/b3-2+
• InChIKey: MZCUWVTVFNKMCX-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: (3E)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}pent-3-enamide
• IUPAC传统名: (3E)-N-{1-[(3-hydroxyphenyl)methyl]piperidin-4-yl}pent-3-enamide
• 别名: (3E)-N-[1-(3-hydroxybenzyl)piperidin-4-yl]pent-3-enamide

理论计算性质

JChem

• Acid pKa: 9.437573
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.557668
• LogD (pH = 7.4): 1.1959692
• Log P: 1.6870258
• 摩尔折射率: 86.3527 cm^3
• 极化性: 32.953354 Å^3
• 极化表面积: 52.57 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: 3
• 质子供体: 2
• Log P: 1.59
• LOG S: -2.08
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 5