methyl 4-[4-(2-methylpyridin-4-yl)piperazin-1-yl]benzoate

• ChemBase编号: 855072
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: N1(c2cc(ncc2)C)CCN(c2ccc(C(=O)OC)cc2)CC1
• Canonical SMILES: COC(=O)c1ccc(cc1)N1CCN(CC1)c1ccnc(c1)C
• InChI: InChI=1S/C18H21N3O2/c1-14-13-17(7-8-19-14)21-11-9-20(10-12-21)16-5-3-15(4-6-16)18(22)23-2/h3-8,13H,9-12H2,1-2H3
• InChIKey: QDVBYCFDTXMFPV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[4-(2-methylpyridin-4-yl)piperazin-1-yl]benzoate
• IUPAC传统名: methyl 4-[4-(2-methylpyridin-4-yl)piperazin-1-yl]benzoate
• 别名: methyl 4-[4-(2-methyl-4-pyridinyl)-1-piperazinyl]benzoate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.2887872
• LogD (pH = 7.4): 1.485836
• Log P: 2.736704
• 摩尔折射率: 91.4951 cm^3
• 极化性: 34.118267 Å^3
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.1
• LOG S: -4.12
• 极化表面积: 45.67 Å^2
• 可自由旋转的化学键: 4