3-(2-methoxyethyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid

• ChemBase编号: 393708
• 分子式: C16H25N3O4
• 平均质量: 323.3874
• 单一同位素质量: 323.1845063
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)COC)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cnc(nc1)COC)C(=O)O
• InChI: InChI=1S/C16H25N3O4/c1-22-7-5-16(15(20)21)4-3-6-19(12-16)10-13-8-17-14(11-23-2)18-9-13/h8-9H,3-7,10-12H2,1-2H3,(H,20,21)
• InChIKey: SZNWRVGYVRSPSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-{[2-(methoxymethyl)pyrimidin-5-yl]methyl}piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-{[2-(methoxymethyl)-5-pyrimidinyl]methyl}-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.9249122
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2898324
• LogD (pH = 7.4): -2.3142076
• Log P: -2.289926
• 摩尔折射率: 86.3526 cm^3
• 极化性: 33.370396 Å^3
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: -0.41
• LOG S: -3.28
• 极化表面积: 84.78 Å^2
• 可自由旋转的化学键: 8