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

• ChemBase编号: 389628
• 分子式: C18H21N3O3
• 平均质量: 327.37764
• 单一同位素质量: 327.15829155
• SMILES: n1c(C(=O)O)cccc1CN1CCC(CC1)OCc1ncccc1
• Canonical SMILES: OC(=O)c1cccc(n1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C18H21N3O3/c22-18(23)17-6-3-5-14(20-17)12-21-10-7-16(8-11-21)24-13-15-4-1-2-9-19-15/h1-6,9,16H,7-8,10-13H2,(H,22,23)
• InChIKey: RYOAVVUXTDVNMS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.1477377
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.3234949
• LogD (pH = 7.4): -1.5905939
• Log P: -1.3299537
• 摩尔折射率: 89.2148 cm^3
• 极化性: 34.838406 Å^3
• 极化表面积: 75.55 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: 6
• 质子供体: 1
• Log P: 0.17
• LOG S: -0.43
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 6