2-(4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol

• ChemBase编号: 586256
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: C(=O)(C1CN(Cc2ccc(cc2)OCCO)CCC1)c1cc(OC)ccc1
• Canonical SMILES: OCCOc1ccc(cc1)CN1CCCC(C1)C(=O)c1cccc(c1)OC
• InChI: InChI=1S/C22H27NO4/c1-26-21-6-2-4-18(14-21)22(25)19-5-3-11-23(16-19)15-17-7-9-20(10-8-17)27-13-12-24/h2,4,6-10,14,19,24H,3,5,11-13,15-16H2,1H3
• InChIKey: UVBFORWLEOAWRQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethan-1-ol
• IUPAC传统名: 2-(4-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}phenoxy)ethanol
• 别名: {1-[4-(2-hydroxyethoxy)benzyl]-3-piperidinyl}(3-methoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 15.078279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.4501633
• LogD (pH = 7.4): 2.2112613
• Log P: 2.892455
• 摩尔折射率: 105.8644 cm^3
• 极化性: 41.15488 Å^3
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.4
• LOG S: -2.89
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7