methyl 6-[3-(2-methylphenyl)piperidin-1-yl]pyrimidine-4-carboxylate

• ChemBase编号: 581609
• 分子式: C18H21N3O2
• 平均质量: 311.37824
• 单一同位素质量: 311.16337693
• SMILES: c1(N2CC(c3c(C)cccc3)CCC2)cc(C(=O)OC)ncn1
• Canonical SMILES: COC(=O)c1ncnc(c1)N1CCCC(C1)c1ccccc1C
• InChI: InChI=1S/C18H21N3O2/c1-13-6-3-4-8-15(13)14-7-5-9-21(11-14)17-10-16(18(22)23-2)19-12-20-17/h3-4,6,8,10,12,14H,5,7,9,11H2,1-2H3
• InChIKey: GBDCFKXDVNSVDH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[3-(2-methylphenyl)piperidin-1-yl]pyrimidine-4-carboxylate
• IUPAC传统名: methyl 6-[3-(2-methylphenyl)piperidin-1-yl]pyrimidine-4-carboxylate
• 别名: methyl 6-[3-(2-methylphenyl)-1-piperidinyl]-4-pyrimidinecarboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.8037603
• LogD (pH = 7.4): 3.8041239
• Log P: 3.8041284
• 摩尔折射率: 90.8675 cm^3
• 极化性: 33.86396 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.26
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 4