2-chloro-4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenol

• ChemBase编号: 544049
• 分子式: C22H28ClNO2
• 平均质量: 373.91622
• 单一同位素质量: 373.18085682
• SMILES: N1(Cc2cc(c(cc2)O)Cl)CCC(CC1)(CO)CCCc1ccccc1
• Canonical SMILES: OCC1(CCCc2ccccc2)CCN(CC1)Cc1ccc(c(c1)Cl)O
• InChI: InChI=1S/C22H28ClNO2/c23-20-15-19(8-9-21(20)26)16-24-13-11-22(17-25,12-14-24)10-4-7-18-5-2-1-3-6-18/h1-3,5-6,8-9,15,25-26H,4,7,10-14,16-17H2
• InChIKey: SMQSBLIQHMKXMS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenol
• IUPAC传统名: 2-chloro-4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)piperidin-1-yl]methyl}phenol
• 别名: 2-chloro-4-{[4-(hydroxymethyl)-4-(3-phenylpropyl)-1-piperidinyl]methyl}phenol

理论计算性质

JChem

• Acid pKa: 7.590129
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.4817643
• LogD (pH = 7.4): 4.1143103
• Log P: 4.254038
• 摩尔折射率: 108.2248 cm^3
• 极化性: 42.165245 Å^3
• 极化表面积: 43.7 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: 3
• 质子供体: 2
• Log P: 4.71
• LOG S: -4.46
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 7