2-{1-[1-(carbamoylmethyl)piperidin-4-yl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid

• ChemBase编号: 748463
• 分子式: C16H22N4O4
• 平均质量: 334.37028
• 单一同位素质量: 334.1641052
• SMILES: N(C(=O)C1CCN(CC(=O)N)CC1)(C(C(=O)O)c1cnccc1)C
• Canonical SMILES: NC(=O)CN1CCC(CC1)C(=O)N(C(c1cccnc1)C(=O)O)C
• InChI: InChI=1S/C16H22N4O4/c1-19(14(16(23)24)12-3-2-6-18-9-12)15(22)11-4-7-20(8-5-11)10-13(17)21/h2-3,6,9,11,14H,4-5,7-8,10H2,1H3,(H2,17,21)(H,23,24)
• InChIKey: VWWNJJBOJBBKCJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[1-(carbamoylmethyl)piperidin-4-yl]-N-methylformamido}-2-(pyridin-3-yl)acetic acid
• IUPAC传统名: {1-[1-(carbamoylmethyl)piperidin-4-yl]-N-methylformamido}(pyridin-3-yl)acetic acid
• 别名: [{[1-(2-amino-2-oxoethyl)-4-piperidinyl]carbonyl}(methyl)amino](3-pyridinyl)acetic acid

理论计算性质

JChem

• Acid pKa: 3.243684
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.9641166
• LogD (pH = 7.4): -4.200265
• Log P: -3.9296336
• 摩尔折射率: 86.178 cm^3
• 极化性: 33.483315 Å^3
• 极化表面积: 116.83 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: 6
• 质子供体: 2
• Log P: -1.2
• LOG S: -0.62
• 极化表面积: 116.83 Å^2
• 可自由旋转的化学键: 6