2-[2-(piperidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 455035
• 分子式: C21H25N3O2
• 平均质量: 351.4421
• 单一同位素质量: 351.19467706
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)Oc1c(CN2CCCCC2)cccc1
• Canonical SMILES: NC(=O)c1cc2CCCc2nc1Oc1ccccc1CN1CCCCC1
• InChI: InChI=1S/C21H25N3O2/c22-20(25)17-13-15-8-6-9-18(15)23-21(17)26-19-10-3-2-7-16(19)14-24-11-4-1-5-12-24/h2-3,7,10,13H,1,4-6,8-9,11-12,14H2,(H2,22,25)
• InChIKey: MGVIFPLUBSRHDX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[2-(piperidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• IUPAC传统名: 2-[2-(piperidin-1-ylmethyl)phenoxy]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide
• 别名: 2-[2-(piperidin-1-ylmethyl)phenoxy]-6,7-dihydro-5H-cyclopenta[b]pyridine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 12.811542
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.65875256
• LogD (pH = 7.4): 2.4306755
• Log P: 3.374323
• 摩尔折射率: 102.6759 cm^3
• 极化性: 39.079014 Å^3
• 极化表面积: 68.45 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: 4
• 质子供体: 1
• Log P: 3.02
• LOG S: -4.34
• 极化表面积: 68.45 Å^2
• 可自由旋转的化学键: 5