1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one

• ChemBase编号: 716251
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(C(=O)COc2cc(OC)ccc2)CCC(Cc2ccccc2)(CC1)CO
• Canonical SMILES: OCC1(CCN(CC1)C(=O)COc1cccc(c1)OC)Cc1ccccc1
• InChI: InChI=1S/C22H27NO4/c1-26-19-8-5-9-20(14-19)27-16-21(25)23-12-10-22(17-24,11-13-23)15-18-6-3-2-4-7-18/h2-9,14,24H,10-13,15-17H2,1H3
• InChIKey: KPIJQKPEHWDFLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethan-1-one
• IUPAC传统名: 1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-2-(3-methoxyphenoxy)ethanone
• 别名: {4-benzyl-1-[(3-methoxyphenoxy)acetyl]piperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.081125
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.51133
• LogD (pH = 7.4): 2.51133
• Log P: 2.51133
• 摩尔折射率: 104.321 cm^3
• 极化性: 40.712475 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.83
• LOG S: -4.31
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7