methyl 4-[4-(pyrrolidin-3-ylmethyl)piperazin-1-yl]benzoate

• ChemBase编号: 672702
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCN(CC2CNCC2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)CC1CNCC1
• InChI: InChI=1S/C17H25N3O2/c1-22-17(21)15-2-4-16(5-3-15)20-10-8-19(9-11-20)13-14-6-7-18-12-14/h2-5,14,18H,6-13H2,1H3
• InChIKey: WBAXPAYWDROYJD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(pyrrolidin-3-ylmethyl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(pyrrolidin-3-ylmethyl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(3-pyrrolidinylmethyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.2283146
• LogD (pH = 7.4): -1.7141411
• Log P: 1.6332332
• 摩尔折射率: 88.8366 cm^3
• 极化性: 34.05463 Å^3
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.96
• LOG S: -2.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5