1-(6-methyl-2-propylpyrimidin-4-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid

• ChemBase编号: 661820
• 分子式: C20H31N3O3
• 平均质量: 361.47844
• 单一同位素质量: 361.23654187
• SMILES: c1(nc(nc(c1)C)CCC)N1CCC(C(=O)O)(CC2OCCCC2)CC1
• Canonical SMILES: CCCc1nc(cc(n1)C)N1CCC(CC1)(CC1CCCCO1)C(=O)O
• InChI: InChI=1S/C20H31N3O3/c1-3-6-17-21-15(2)13-18(22-17)23-10-8-20(9-11-23,19(24)25)14-16-7-4-5-12-26-16/h13,16H,3-12,14H2,1-2H3,(H,24,25)
• InChIKey: KYTYKHUDEKNMKN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(6-methyl-2-propylpyrimidin-4-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
• IUPAC传统名: 1-(6-methyl-2-propylpyrimidin-4-yl)-4-(oxan-2-ylmethyl)piperidine-4-carboxylic acid
• 别名: 1-(6-methyl-2-propylpyrimidin-4-yl)-4-(tetrahydro-2H-pyran-2-ylmethyl)piperidine-4-carboxylic acid

理论计算性质

JChem

• Acid pKa: 4.081633
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 1.3827614
• LogD (pH = 7.4): 0.79797465
• Log P: 1.3958002
• 摩尔折射率: 101.8842 cm^3
• 极化性: 38.747353 Å^3
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.74
• LOG S: -3.78
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6