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

• ChemBase编号: 407051
• 分子式: C17H19N3O3
• 平均质量: 313.35106
• 单一同位素质量: 313.14264148
• SMILES: N1(c2ncc(C(=O)O)cc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: OC(=O)c1ccc(nc1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C17H19N3O3/c21-17(22)14-5-6-16(19-10-14)20-8-2-4-15(11-20)23-12-13-3-1-7-18-9-13/h1,3,5-7,9-10,15H,2,4,8,11-12H2,(H,21,22)
• InChIKey: FJPQUGBUTHBRPC-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 1.9772182
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.2927062
• LogD (pH = 7.4): -0.623488
• Log P: 0.23083982
• 摩尔折射率: 86.6098 cm^3
• 极化性: 32.617218 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: -1.27
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5