(5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase编号: 557061
• 分子式: C22H26ClNO3
• 平均质量: 387.89974
• 单一同位素质量: 387.16012138
• SMILES: C(=O)(C1CN(Cc2cc(c(cc2)OCC)CO)CCC1)c1cc(Cl)ccc1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1cccc(c1)Cl
• InChI: InChI=1S/C22H26ClNO3/c1-2-27-21-9-8-16(11-19(21)15-25)13-24-10-4-6-18(14-24)22(26)17-5-3-7-20(23)12-17/h3,5,7-9,11-12,18,25H,2,4,6,10,13-15H2,1H3
• InChIKey: FBKLNFICPHVEBL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• IUPAC传统名: (5-{[3-(3-chlorobenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol
• 别名: (3-chlorophenyl){1-[4-ethoxy-3-(hydroxymethyl)benzyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 14.66442
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.6676178
• LogD (pH = 7.4): 3.39581
• Log P: 3.9337313
• 摩尔折射率: 109.4782 cm^3
• 极化性: 42.336082 Å^3
• 极化表面积: 49.77 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: 4.33
• LOG S: -4.16
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5