4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 835005
• 分子式: C16H22N2O3
• 平均质量: 290.35748
• 单一同位素质量: 290.16304257
• SMILES: N1(c2cc(C(=O)O)ncc2)CC(CC2CC2)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)c1ccnc(c1)C(=O)O)CC1CC1
• InChI: InChI=1S/C16H22N2O3/c19-11-16(9-12-2-3-12)5-1-7-18(10-16)13-4-6-17-14(8-13)15(20)21/h4,6,8,12,19H,1-3,5,7,9-11H2,(H,20,21)
• InChIKey: QICBFIMLRIOOME-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 4-[3-(cyclopropylmethyl)-3-(hydroxymethyl)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 2.1916344
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.25210255
• LogD (pH = 7.4): 0.23586111
• Log P: 0.25154936
• 摩尔折射率: 79.9487 cm^3
• 极化性: 30.4965 Å^3
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.5
• 极化表面积: 73.66 Å^2
• 可自由旋转的化学键: 5