3-(3-methoxypropyl)-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxylic acid

• ChemBase编号: 795185
• 分子式: C18H27N3O3
• 平均质量: 333.42528
• 单一同位素质量: 333.20524174
• SMILES: c1(N2CC(C(=O)O)(CCC2)CCCOC)c2c(nc(n1)C)CCC2
• Canonical SMILES: COCCCC1(CCCN(C1)c1nc(C)nc2c1CCC2)C(=O)O
• InChI: InChI=1S/C18H27N3O3/c1-13-19-15-7-3-6-14(15)16(20-13)21-10-4-8-18(12-21,17(22)23)9-5-11-24-2/h3-12H2,1-2H3,(H,22,23)
• InChIKey: GIYAQIKAUZXMAE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3-methoxypropyl)-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(3-methoxypropyl)-1-{2-methyl-5H,6H,7H-cyclopenta[d]pyrimidin-4-yl}piperidine-3-carboxylic acid
• 别名: 3-(3-methoxypropyl)-1-(2-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Log P: 0.8709915
• 摩尔折射率: 93.157 cm^3
• 极化性: 35.000404 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
• Acid pKa: 4.1613755
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.86012256
• LogD (pH = 7.4): 0.083591826

Provided by Chembridge

• Log P: 1.84
• LOG S: -2.81
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 5
• 质子供体: 1