2-[4-(hydroxymethyl)phenyl]-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 736640
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: N1(C(=O)Cc2ccc(cc2)CO)CC(COc2ccc(cc2)OC)CCC1
• Canonical SMILES: OCc1ccc(cc1)CC(=O)N1CCCC(C1)COc1ccc(cc1)OC
• InChI: InChI=1S/C22H27NO4/c1-26-20-8-10-21(11-9-20)27-16-19-3-2-12-23(14-19)22(25)13-17-4-6-18(15-24)7-5-17/h4-11,19,24H,2-3,12-16H2,1H3
• InChIKey: LDGRYULFCQYBCH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(hydroxymethyl)phenyl]-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-[4-(hydroxymethyl)phenyl]-1-[3-(4-methoxyphenoxymethyl)piperidin-1-yl]ethanone
• 别名: [4-(2-{3-[(4-methoxyphenoxy)methyl]-1-piperidinyl}-2-oxoethyl)phenyl]methanol

理论计算性质

JChem

• Acid pKa: 15.00748
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.4807513
• LogD (pH = 7.4): 2.4807513
• Log P: 2.4807513
• 摩尔折射率: 104.9637 cm^3
• 极化性: 40.780083 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: 2.75
• LOG S: -4.24
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7