3-(4-{[2-(carbamoylmethyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 682684
• 分子式: C14H22N4O3
• 平均质量: 294.34948
• 单一同位素质量: 294.16919058
• SMILES: c1(cn(nc1)CCC(=O)O)CN1C(CC(=O)N)CCCC1
• Canonical SMILES: OC(=O)CCn1ncc(c1)CN1CCCCC1CC(=O)N
• InChI: InChI=1S/C14H22N4O3/c15-13(19)7-12-3-1-2-5-17(12)9-11-8-16-18(10-11)6-4-14(20)21/h8,10,12H,1-7,9H2,(H2,15,19)(H,20,21)
• InChIKey: DENUCNGJOCZPBC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[2-(carbamoylmethyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[2-(carbamoylmethyl)piperidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[2-(2-amino-2-oxoethyl)piperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.5892026
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.857884
• LogD (pH = 7.4): -2.8724675
• Log P: -2.8554163
• 摩尔折射率: 88.7065 cm^3
• 极化性: 29.962242 Å^3
• 极化表面积: 101.45 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: 5
• 质子供体: 2
• Log P: -0.99
• LOG S: -1.81
• 极化表面积: 101.45 Å^2
• 可自由旋转的化学键: 7