3-(2-methoxyethyl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-3-carboxylic acid

• ChemBase编号: 708963
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: n1c(nc(cc1N1CC(C(=O)O)(CCC1)CCOC)C)N1CCCC1
• Canonical SMILES: COCCC1(CCCN(C1)c1cc(C)nc(n1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-14-12-15(20-17(19-14)21-8-3-4-9-21)22-10-5-6-18(13-22,16(23)24)7-11-25-2/h12H,3-11,13H2,1-2H3,(H,23,24)
• InChIKey: NCFSIWNMYWOTRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-[6-methyl-2-(pyrrolidin-1-yl)pyrimidin-4-yl]piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[6-methyl-2-(1-pyrrolidinyl)-4-pyrimidinyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.9752247
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): 0.36301154
• LogD (pH = 7.4): 0.17451307
• Log P: 0.35131532
• 摩尔折射率: 97.9813 cm^3
• 极化性: 36.30394 Å^3
• 极化表面积: 78.79 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: 2.44
• LOG S: -3.43
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 6