1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine

• ChemBase编号: 696131
• 分子式: C19H30ClN3O2
• 平均质量: 367.9134
• 单一同位素质量: 367.2026549
• SMILES: c1(c(c(cc(c1)Cl)OC)OCCC)CN1CCN(CC1)C1CCNC1
• Canonical SMILES: CCCOc1c(CN2CCN(CC2)C2CNCC2)cc(cc1OC)Cl
• InChI: InChI=1S/C19H30ClN3O2/c1-3-10-25-19-15(11-16(20)12-18(19)24-2)14-22-6-8-23(9-7-22)17-4-5-21-13-17/h11-12,17,21H,3-10,13-14H2,1-2H3
• InChIKey: QFVCJTHBLOGKGH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• IUPAC传统名: 1-[(5-chloro-3-methoxy-2-propoxyphenyl)methyl]-4-(pyrrolidin-3-yl)piperazine
• 别名: 1-(5-chloro-3-methoxy-2-propoxybenzyl)-4-pyrrolidin-3-ylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.8064233
• LogD (pH = 7.4): -0.54537904
• Log P: 2.5135932
• 摩尔折射率: 102.9456 cm^3
• 极化性: 40.600677 Å^3
• 极化表面积: 36.97 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: 2.16
• LOG S: -2.72
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 7