methyl 4-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)benzoate

• ChemBase编号: 725291
• 分子式: C19H24N4O3
• 平均质量: 356.41886
• 单一同位素质量: 356.18484065
• SMILES: N1(c2ccc(C(=O)OC)cc2)CCN(Cc2cnc(nc2)COC)CC1
• Canonical SMILES: COCc1ncc(cn1)CN1CCN(CC1)c1ccc(cc1)C(=O)OC
• InChI: InChI=1S/C19H24N4O3/c1-25-14-18-20-11-15(12-21-18)13-22-7-9-23(10-8-22)17-5-3-16(4-6-17)19(24)26-2/h3-6,11-12H,7-10,13-14H2,1-2H3
• InChIKey: MPIGWCRFSQDWFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)benzoate
• IUPAC传统名: methyl 4-(4-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperazin-1-yl)benzoate
• 别名: methyl 4-(4-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-1-piperazinyl)benzoate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.91303223
• LogD (pH = 7.4): 2.0575428
• Log P: 2.1362092
• 摩尔折射率: 100.9167 cm^3
• 极化性: 38.07343 Å^3
• 极化表面积: 67.79 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: 6
• 质子供体: 0
• Log P: 1.16
• LOG S: -1.78
• 极化表面积: 67.79 Å^2
• 可自由旋转的化学键: 7