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

• ChemBase编号: 316919
• 分子式: C17H24N2O3
• 平均质量: 304.38406
• 单一同位素质量: 304.17869264
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCN(CC2COCC2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)CC1COCC1
• InChI: InChI=1S/C17H24N2O3/c1-21-17(20)15-2-4-16(5-3-15)19-9-7-18(8-10-19)12-14-6-11-22-13-14/h2-5,14H,6-13H2,1H3
• InChIKey: HCAHXAMGPFCRLM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.9780622
• LogD (pH = 7.4): 0.76041245
• Log P: 1.9506612
• 摩尔折射率: 87.1557 cm^3
• 极化性: 33.223125 Å^3
• 极化表面积: 42.01 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: 0
• Log P: 2.09
• LOG S: -2.2
• 极化表面积: 42.01 Å^2
• 可自由旋转的化学键: 5