3-(2-methoxyethyl)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-3-carboxylic acid

• ChemBase编号: 648067
• 分子式: C18H27N3O4
• 平均质量: 349.42468
• 单一同位素质量: 349.20015636
• SMILES: C1(C(=O)O)(CN(C(=O)CN(Cc2cnccc2)C)CCC1)CCOC
• Canonical SMILES: COCCC1(CCCN(C1)C(=O)CN(Cc1cccnc1)C)C(=O)O
• InChI: InChI=1S/C18H27N3O4/c1-20(12-15-5-3-8-19-11-15)13-16(22)21-9-4-6-18(14-21,17(23)24)7-10-25-2/h3,5,8,11H,4,6-7,9-10,12-14H2,1-2H3,(H,23,24)
• InChIKey: GTHIOXCCTHTYSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-methoxyethyl)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-3-carboxylic acid
• IUPAC传统名: 3-(2-methoxyethyl)-1-{2-[methyl(pyridin-3-ylmethyl)amino]acetyl}piperidine-3-carboxylic acid
• 别名: 3-(2-methoxyethyl)-1-[N-methyl-N-(3-pyridinylmethyl)glycyl]-3-piperidinecarboxylic acid

理论计算性质

Provided by Chembridge

• 极化表面积: 82.97 Å^2
• 可自由旋转的化学键: 8
• 质子受体: 6
• 质子供体: 1
• Log P: 0.51
• LOG S: -0.88

JChem

• 可自由旋转的化学键: 8
• 里宾斯基五规则: true
• Acid pKa: 3.9692597
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.2396436
• LogD (pH = 7.4): -2.8126767
• Log P: -2.2475393
• 摩尔折射率: 94.1538 cm^3
• 极化性: 36.607674 Å^3
• 极化表面积: 82.97 Å^2