{4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1-methylpiperazin-2-yl}methanol

• ChemBase编号: 537908
• 分子式: C17H27ClN2O3
• 平均质量: 342.86088
• 单一同位素质量: 342.17102041
• SMILES: c1(c(c(cc(c1)Cl)OC)OCCC)CN1CC(N(CC1)C)CO
• Canonical SMILES: CCCOc1c(CN2CCN(C(C2)CO)C)cc(cc1OC)Cl
• InChI: InChI=1S/C17H27ClN2O3/c1-4-7-23-17-13(8-14(18)9-16(17)22-3)10-20-6-5-19(2)15(11-20)12-21/h8-9,15,21H,4-7,10-12H2,1-3H3
• InChIKey: ROYMGJKMVTWHKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1-methylpiperazin-2-yl}methanol
• IUPAC传统名: {4-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-1-methylpiperazin-2-yl}methanol
• 别名: [4-(5-chloro-3-methoxy-2-propoxybenzyl)-1-methylpiperazin-2-yl]methanol

理论计算性质

JChem

• Acid pKa: 15.072546
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.040639814
• LogD (pH = 7.4): 1.7670659
• Log P: 2.2994597
• 摩尔折射率: 93.6171 cm^3
• 极化性: 36.74886 Å^3
• 极化表面积: 45.17 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: 5
• 质子供体: 1
• Log P: 2.62
• LOG S: -2.93
• 极化表面积: 45.17 Å^2
• 可自由旋转的化学键: 7