2-hydroxy-N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 639356
• 分子式: C18H26N2O2
• 平均质量: 302.41124
• 单一同位素质量: 302.19942808
• SMILES: N1(C/C(=C/c2ccccc2)/C)CCC(CNC(=O)CO)CC1
• Canonical SMILES: OCC(=O)NCC1CCN(CC1)C/C(=C/c1ccccc1)/C
• InChI: InChI=1S/C18H26N2O2/c1-15(11-16-5-3-2-4-6-16)13-20-9-7-17(8-10-20)12-19-18(22)14-21/h2-6,11,17,21H,7-10,12-14H2,1H3,(H,19,22)/b15-11+
• InChIKey: ZVTWKTJIOYDIQJ-RVDMUPIBSA-N

名称和登记号

名称

• IUPAC标准名: 2-hydroxy-N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: 2-hydroxy-N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}methyl)acetamide
• 别名: 2-hydroxy-N-({1-[(2E)-2-methyl-3-phenylprop-2-en-1-yl]piperidin-4-yl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 13.635757
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6677693
• LogD (pH = 7.4): -0.005044536
• Log P: 1.4412966
• 摩尔折射率: 90.5471 cm^3
• 极化性: 34.89015 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.19
• LOG S: -3.28
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 6