(5-{[3-(4-chloro-2-methylbenzoyl)piperidin-1-yl]methyl}-2-ethoxyphenyl)methanol

• ChemBase编号: 428816
• 分子式: C23H28ClNO3
• 平均质量: 401.92632
• 单一同位素质量: 401.17577144
• SMILES: C(=O)(c1c(cc(cc1)Cl)C)C1CN(Cc2cc(c(cc2)OCC)CO)CCC1
• Canonical SMILES: CCOc1ccc(cc1CO)CN1CCCC(C1)C(=O)c1ccc(cc1C)Cl
• InChI: InChI=1S/C23H28ClNO3/c1-3-28-22-9-6-17(12-19(22)15-26)13-25-10-4-5-18(14-25)23(27)21-8-7-20(24)11-16(21)2/h6-9,11-12,18,26H,3-5,10,13-15H2,1-2H3
• InChIKey: HYMWUKLCZHYRMM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.66794
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1715739
• LogD (pH = 7.4): 3.9020343
• Log P: 4.4471526
• 摩尔折射率: 114.5194 cm^3
• 极化性: 44.10368 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: 4.83
• LOG S: -4.33
• 极化表面积: 49.77 Å^2
• 可自由旋转的化学键: 5