methyl 4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate

• ChemBase编号: 395315
• 分子式: C19H31N5O2
• 平均质量: 361.48174
• 单一同位素质量: 361.24777526
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(N2CCN(C(=O)OC)CC2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)N1CCN(CC1)C(=O)OC
• InChI: InChI=1S/C19H31N5O2/c1-4-5-17-20-15(2)14-18(21-17)23-8-6-16(7-9-23)22-10-12-24(13-11-22)19(25)26-3/h14,16H,4-13H2,1-3H3
• InChIKey: XDWGYKCTISUSAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate
• IUPAC传统名: methyl 4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate
• 别名: methyl 4-[1-(6-methyl-2-propylpyrimidin-4-yl)piperidin-4-yl]piperazine-1-carboxylate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -0.5753855
• LogD (pH = 7.4): 2.0955203
• Log P: 2.4353256
• 摩尔折射率: 103.3042 cm^3
• 极化性: 39.123524 Å^3
• 极化表面积: 61.8 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: 5
• 质子供体: 0
• Log P: 1.81
• LOG S: -2.37
• 极化表面积: 61.8 Å^2
• 可自由旋转的化学键: 5