(2E)-1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-4-methylpent-2-en-1-one

• ChemBase编号: 702487
• 分子式: C19H26ClNO2
• 平均质量: 335.86824
• 单一同位素质量: 335.16520676
• SMILES: N1(C(=O)/C=C/C(C)C)CCC(Cc2c(Cl)cccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)/C=C/C(C)C)Cc1ccccc1Cl
• InChI: InChI=1S/C19H26ClNO2/c1-15(2)7-8-18(23)21-11-9-19(14-22,10-12-21)13-16-5-3-4-6-17(16)20/h3-8,15,22H,9-14H2,1-2H3/b8-7+
• InChIKey: WURIMAJTUNOTNQ-BQYQJAHWSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-4-methylpent-2-en-1-one
• IUPAC传统名: (2E)-1-{4-[(2-chlorophenyl)methyl]-4-(hydroxymethyl)piperidin-1-yl}-4-methylpent-2-en-1-one
• 别名: {4-(2-chlorobenzyl)-1-[(2E)-4-methyl-2-pentenoyl]-4-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.094843
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.6306567
• LogD (pH = 7.4): 3.6306581
• Log P: 3.6306581
• 摩尔折射率: 96.1713 cm^3
• 极化性: 36.909515 Å^3
• 极化表面积: 40.54 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: 2
• 质子供体: 1
• Log P: 3.96
• LOG S: -4.62
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 4