4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenol

• ChemBase编号: 689321
• 分子式: C21H24ClNO3
• 平均质量: 373.87316
• 单一同位素质量: 373.14447131
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)O)OCC)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CCOc1cc(ccc1O)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C21H24ClNO3/c1-2-26-20-11-15(8-9-19(20)24)13-23-10-4-6-17(14-23)21(25)16-5-3-7-18(22)12-16/h3,5,7-9,11-12,17,24H,2,4,6,10,13-14H2,1H3
• InChIKey: NSKXDJCEPYVQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenol
• IUPAC传统名: 4-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenol
• 别名: (3-chlorophenyl)[1-(3-ethoxy-4-hydroxybenzyl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 9.918556
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.2566762
• LogD (pH = 7.4): 3.9480808
• Log P: 4.397516
• 摩尔折射率: 104.6432 cm^3
• 极化性: 40.487354 Å^3
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 4.63
• LOG S: -4.42
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 4