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

• ChemBase编号: 376641
• 分子式: C18H28N4O3
• 平均质量: 348.43992
• 单一同位素质量: 348.21614078
• SMILES: C1(C(=O)O)(CN(Cc2cnc(nc2)N2CCCC2)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)Cc1cnc(nc1)N1CCCC1)C(=O)O
• InChI: InChI=1S/C18H28N4O3/c1-25-10-6-18(16(23)24)5-4-7-21(14-18)13-15-11-19-17(20-12-15)22-8-2-3-9-22/h11-12H,2-10,13-14H2,1H3,(H,23,24)
• InChIKey: NDRMMBLTRYBDLW-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.0007534
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -1.1103816
• LogD (pH = 7.4): -1.129847
• Log P: -1.1101847
• 摩尔折射率: 97.1904 cm^3
• 极化性: 36.75614 Å^3
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.3
• LOG S: -4.92
• 极化表面积: 78.79 Å^2
• 可自由旋转的化学键: 7