N-({1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 582203
• 分子式: C15H20Cl2N2O2
• 平均质量: 331.2375
• 单一同位素质量: 330.09018325
• SMILES: c1(c(c(ccc1Cl)O)Cl)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1c(Cl)ccc(c1Cl)O
• InChI: InChI=1S/C15H20Cl2N2O2/c1-10(20)18-8-11-4-6-19(7-5-11)9-12-13(16)2-3-14(21)15(12)17/h2-3,11,21H,4-9H2,1H3,(H,18,20)
• InChIKey: HJYWEGHXBCTEAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(2,6-dichloro-3-hydroxyphenyl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: N-{[1-(2,6-dichloro-3-hydroxybenzyl)-4-piperidinyl]methyl}acetamide

理论计算性质

JChem

• Acid pKa: 7.479767
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0581784
• LogD (pH = 7.4): 1.9123658
• Log P: 1.9681723
• 摩尔折射率: 85.8348 cm^3
• 极化性: 33.309834 Å^3
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 2.03
• LOG S: -2.77
• 极化表面积: 52.57 Å^2
• 可自由旋转的化学键: 4