2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid

• ChemBase编号: 772850
• 分子式: C20H23N3O3
• 平均质量: 353.41492
• 单一同位素质量: 353.17394161
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)O)N1CCC(CC1)OCc1cnccc1
• Canonical SMILES: OC(=O)c1cc2CCCc2nc1N1CCC(CC1)OCc1cccnc1
• InChI: InChI=1S/C20H23N3O3/c24-20(25)17-11-15-4-1-5-18(15)22-19(17)23-9-6-16(7-10-23)26-13-14-3-2-8-21-12-14/h2-3,8,11-12,16H,1,4-7,9-10,13H2,(H,24,25)
• InChIKey: ZFSXSDHBMGLKOQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• IUPAC传统名: 2-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxylic acid
• 别名: 2-[4-(3-pyridinylmethoxy)-1-piperidinyl]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.6653295
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.27870044
• LogD (pH = 7.4): 8.114394E-4
• Log P: 0.3041027
• 摩尔折射率: 99.288 cm^3
• 极化性: 37.255314 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: 1.93
• LOG S: -2.12
• 极化表面积: 75.55 Å^2
• 可自由旋转的化学键: 5