methyl 4-methoxy-3-{[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino}benzoate

• ChemBase编号: 413581
• 分子式: C20H24N4O4
• 平均质量: 384.42896
• 单一同位素质量: 384.17975527
• SMILES: C(=O)(N1CCN(Cc2cnccc2)CC1)Nc1cc(C(=O)OC)ccc1OC
• Canonical SMILES: COC(=O)c1ccc(c(c1)NC(=O)N1CCN(CC1)Cc1cccnc1)OC
• InChI: InChI=1S/C20H24N4O4/c1-27-18-6-5-16(19(25)28-2)12-17(18)22-20(26)24-10-8-23(9-11-24)14-15-4-3-7-21-13-15/h3-7,12-13H,8-11,14H2,1-2H3,(H,22,26)
• InChIKey: XXWXTSGWKZYUHK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-methoxy-3-{[4-(pyridin-3-ylmethyl)piperazine-1-carbonyl]amino}benzoate
• IUPAC传统名: methyl 4-methoxy-3-[4-(pyridin-3-ylmethyl)piperazine-1-carbonylamino]benzoate
• 别名: methyl 4-methoxy-3-({[4-(pyridin-3-ylmethyl)piperazin-1-yl]carbonyl}amino)benzoate

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 6
• 质子受体: 6
• 质子供体: 1
• Log P: 1.23
• LOG S: -1.75
• 极化表面积: 84.0 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 11.6684885
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.6201338
• LogD (pH = 7.4): 1.4876001
• Log P: 1.5244888
• 摩尔折射率: 106.3854 cm^3
• 极化性: 40.159943 Å^3
• 极化表面积: 84.0 Å^2
• 可自由旋转的化学键: 6