2-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-5H,6H,7H-cyclopenta[b]pyridine-3-carboxamide

• ChemBase编号: 630476
• 分子式: C15H21N3O3
• 平均质量: 291.34554
• 单一同位素质量: 291.15829155
• SMILES: c1(c(cc2c(n1)CCC2)C(=O)N)N1CC(O)(CO)CCC1
• Canonical SMILES: OCC1(O)CCCN(C1)c1nc2CCCc2cc1C(=O)N
• InChI: InChI=1S/C15H21N3O3/c16-13(20)11-7-10-3-1-4-12(10)17-14(11)18-6-2-5-15(21,8-18)9-19/h7,19,21H,1-6,8-9H2,(H2,16,20)
• InChIKey: GYMAEYIKCGZKJK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.441003
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -0.3935636
• LogD (pH = 7.4): 0.18326831
• Log P: 0.1994458
• 摩尔折射率: 79.8644 cm^3
• 极化性: 29.655588 Å^3
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 3
• Log P: -0.34
• LOG S: -2.35
• 极化表面积: 99.68 Å^2
• 可自由旋转的化学键: 3