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

• ChemBase编号: 314177
• 分子式: C22H27NO4
• 平均质量: 369.45408
• 单一同位素质量: 369.19400835
• SMILES: C(=O)(c1c(OC)cccc1)C1CN(Cc2cc(OCCO)ccc2)CCC1
• Canonical SMILES: OCCOc1cccc(c1)CN1CCCC(C1)C(=O)c1ccccc1OC
• InChI: InChI=1S/C22H27NO4/c1-26-21-10-3-2-9-20(21)22(25)18-7-5-11-23(16-18)15-17-6-4-8-19(14-17)27-13-12-24/h2-4,6,8-10,14,18,24H,5,7,11-13,15-16H2,1H3
• InChIKey: HGKYYHZWIYMKNI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.0532255
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.63425916
• LogD (pH = 7.4): 2.3605103
• Log P: 2.892455
• 摩尔折射率: 105.8644 cm^3
• 极化性: 41.156864 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: -3.0
• 极化表面积: 59.0 Å^2
• 可自由旋转的化学键: 7