3-(4-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

• ChemBase编号: 703658
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: c1(cn(nc1)CCC(=O)O)CN1CC(CO)(CCC1)C
• Canonical SMILES: OCC1(C)CCCN(C1)Cc1cnn(c1)CCC(=O)O
• InChI: InChI=1S/C14H23N3O3/c1-14(11-18)4-2-5-16(10-14)8-12-7-15-17(9-12)6-3-13(19)20/h7,9,18H,2-6,8,10-11H2,1H3,(H,19,20)
• InChIKey: WOAWFUVTMCLLOD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid
• IUPAC传统名: 3-(4-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}pyrazol-1-yl)propanoic acid
• 别名: 3-(4-{[3-(hydroxymethyl)-3-methylpiperidin-1-yl]methyl}-1H-pyrazol-1-yl)propanoic acid

理论计算性质

JChem

• Acid pKa: 3.70052
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.3588178
• LogD (pH = 7.4): -2.4136212
• Log P: -2.3567665
• 摩尔折射率: 87.0745 cm^3
• 极化性: 29.350092 Å^3
• 极化表面积: 78.59 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: 5
• 质子供体: 2
• Log P: -0.16
• LOG S: -3.19
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 6