1-{1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-methylpropan-1-ol

• ChemBase编号: 381213
• 分子式: C18H28ClNO3
• 平均质量: 341.87282
• 单一同位素质量: 341.17577144
• SMILES: c1(c(cc(c(c1)Cl)OC)OC)CN1CCC(C(C(C)C)O)CC1
• Canonical SMILES: COc1cc(OC)c(cc1CN1CCC(CC1)C(C(C)C)O)Cl
• InChI: InChI=1S/C18H28ClNO3/c1-12(2)18(21)13-5-7-20(8-6-13)11-14-9-15(19)17(23-4)10-16(14)22-3/h9-10,12-13,18,21H,5-8,11H2,1-4H3
• InChIKey: SEQFGJRBLLSDNG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-methylpropan-1-ol
• IUPAC传统名: 1-{1-[(5-chloro-2,4-dimethoxyphenyl)methyl]piperidin-4-yl}-2-methylpropan-1-ol
• 别名: 1-[1-(5-chloro-2,4-dimethoxybenzyl)piperidin-4-yl]-2-methylpropan-1-ol

理论计算性质

JChem

• Acid pKa: 14.708983
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.5313003
• LogD (pH = 7.4): 3.051652
• Log P: 3.2860754
• 摩尔折射率: 94.2886 cm^3
• 极化性: 37.07495 Å^3
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.15
• LOG S: -3.38
• 极化表面积: 41.93 Å^2
• 可自由旋转的化学键: 6