6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid

• ChemBase编号: 420466
• 分子式: C17H25N3O3
• 平均质量: 319.3987
• 单一同位素质量: 319.18959168
• SMILES: N1(c2ncc(C(=O)O)cc2)CCC(C(N2CCOCC2)C)CC1
• Canonical SMILES: CC(N1CCOCC1)C1CCN(CC1)c1ccc(cn1)C(=O)O
• InChI: InChI=1S/C17H25N3O3/c1-13(19-8-10-23-11-9-19)14-4-6-20(7-5-14)16-3-2-15(12-18-16)17(21)22/h2-3,12-14H,4-11H2,1H3,(H,21,22)
• InChIKey: BMTPSTRJSSRTHI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid
• IUPAC传统名: 6-{4-[1-(morpholin-4-yl)ethyl]piperidin-1-yl}pyridine-3-carboxylic acid
• 别名: 6-{4-[1-(4-morpholinyl)ethyl]-1-piperidinyl}nicotinic acid

理论计算性质

JChem

• Acid pKa: 1.9458795
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.618306
• LogD (pH = 7.4): -0.94719434
• Log P: -0.9625874
• 摩尔折射率: 89.6618 cm^3
• 极化性: 33.93017 Å^3
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.23
• LOG S: -2.58
• 极化表面积: 65.9 Å^2
• 可自由旋转的化学键: 4