2-chloro-4-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}-6-methoxyphenol

• ChemBase编号: 656072
• 分子式: C22H28ClNO4
• 平均质量: 405.91502
• 单一同位素质量: 405.17068606
• SMILES: c1(c(cc(cc1OC)CN1CCC(CC1)(CO)CCOc1ccccc1)Cl)O
• Canonical SMILES: COc1cc(CN2CCC(CC2)(CO)CCOc2ccccc2)cc(c1O)Cl
• InChI: InChI=1S/C22H28ClNO4/c1-27-20-14-17(13-19(23)21(20)26)15-24-10-7-22(16-25,8-11-24)9-12-28-18-5-3-2-4-6-18/h2-6,13-14,25-26H,7-12,15-16H2,1H3
• InChIKey: PHYWUKHKWXYEFT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}-6-methoxyphenol
• IUPAC传统名: 2-chloro-4-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)piperidin-1-yl]methyl}-6-methoxyphenol
• 别名: 2-chloro-4-{[4-(hydroxymethyl)-4-(2-phenoxyethyl)-1-piperidinyl]methyl}-6-methoxyphenol

理论计算性质

JChem

• Acid pKa: 8.602498
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 1.4950596
• LogD (pH = 7.4): 3.0972106
• Log P: 3.2535958
• 摩尔折射率: 111.5796 cm^3
• 极化性: 43.602127 Å^3
• 极化表面积: 62.16 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: 2
• Log P: 3.37
• LOG S: -3.77
• 极化表面积: 62.16 Å^2
• 可自由旋转的化学键: 7