1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(4-methylphenyl)piperazine

• ChemBase编号: 388079
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(c2ccc(cc2)C)CCN(CC2CN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCC(C1)CN1CCN(CC1)c1ccc(cc1)C
• InChI: InChI=1S/C19H31N3O/c1-17-3-5-19(6-4-17)22-11-9-21(10-12-22)16-18-7-8-20(15-18)13-14-23-2/h3-6,18H,7-16H2,1-2H3
• InChIKey: BIWBYAUSDUDHMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(4-methylphenyl)piperazine
• IUPAC传统名: 1-{[1-(2-methoxyethyl)pyrrolidin-3-yl]methyl}-4-(4-methylphenyl)piperazine
• 别名: 1-{[1-(2-methoxyethyl)-3-pyrrolidinyl]methyl}-4-(4-methylphenyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -2.5811715
• LogD (pH = 7.4): 0.11930354
• Log P: 2.47925
• 摩尔折射率: 98.1907 cm^3
• 极化性: 37.636856 Å^3
• 极化表面积: 18.95 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: 3
• 质子供体: 0
• Log P: 2.19
• LOG S: -1.61
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 5