6-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylic acid

• ChemBase编号: 739739
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: c1(c(C(=O)O)ccc(n1)C)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: Cc1ccc(c(n1)N1CCC(CC1)OCc1cccnc1)C(=O)O
• InChI: InChI=1S/C18H21N3O3/c1-13-4-5-16(18(22)23)17(20-13)21-9-6-15(7-10-21)24-12-14-3-2-8-19-11-14/h2-5,8,11,15H,6-7,9-10,12H2,1H3,(H,22,23)
• InChIKey: RHHBMXWZMKXFMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylic acid
• IUPAC传统名: 6-methyl-2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]pyridine-3-carboxylic acid
• 别名: 6-methyl-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]nicotinic acid

理论计算性质

JChem

• Acid pKa: 2.6540198
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.4603878
• LogD (pH = 7.4): -0.78444153
• Log P: -0.43804651
• 摩尔折射率: 91.4221 cm^3
• 极化性: 34.38068 Å^3
• 极化表面积: 75.55 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: 5
• 质子供体: 1
• Log P: 1.27
• LOG S: -1.37
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5