1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(cyclopropylmethyl)piperazine

• ChemBase编号: 547978
• 分子式: C17H25ClN2O2
• 平均质量: 324.8456
• 单一同位素质量: 324.16045573
• SMILES: c1(c(c(cc(c1)Cl)OC)OC)CN1CCN(CC2CC2)CC1
• Canonical SMILES: COc1c(CN2CCN(CC2)CC2CC2)cc(cc1OC)Cl
• InChI: InChI=1S/C17H25ClN2O2/c1-21-16-10-15(18)9-14(17(16)22-2)12-20-7-5-19(6-8-20)11-13-3-4-13/h9-10,13H,3-8,11-12H2,1-2H3
• InChIKey: WNVIIWKJWXTSSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(cyclopropylmethyl)piperazine
• IUPAC传统名: 1-[(5-chloro-2,3-dimethoxyphenyl)methyl]-4-(cyclopropylmethyl)piperazine
• 别名: 1-(5-chloro-2,3-dimethoxybenzyl)-4-(cyclopropylmethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.15410285
• LogD (pH = 7.4): 1.5668389
• Log P: 2.8310416
• 摩尔折射率: 90.324 cm^3
• 极化性: 35.391968 Å^3
• 极化表面积: 24.94 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: 0
• Log P: 3.75
• LOG S: -1.45
• 极化表面积: 24.94 Å^2
• 可自由旋转的化学键: 4