6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine-2-carboxylic acid

• ChemBase编号: 413425
• 分子式: C17H25N3O2
• 平均质量: 303.3993
• 单一同位素质量: 303.19467706
• SMILES: n1c(N2CC(CN3CCCCC3)CCC2)cccc1C(=O)O
• Canonical SMILES: OC(=O)c1cccc(n1)N1CCCC(C1)CN1CCCCC1
• InChI: InChI=1S/C17H25N3O2/c21-17(22)15-7-4-8-16(18-15)20-11-5-6-14(13-20)12-19-9-2-1-3-10-19/h4,7-8,14H,1-3,5-6,9-13H2,(H,21,22)
• InChIKey: XFLNZEIYBWIRRV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• IUPAC传统名: 6-[3-(piperidin-1-ylmethyl)piperidin-1-yl]pyridine-2-carboxylic acid
• 别名: 6-[3-(1-piperidinylmethyl)-1-piperidinyl]-2-pyridinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 1.667363
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.9841518
• LogD (pH = 7.4): 0.076646835
• Log P: 0.12605813
• 摩尔折射率: 87.8397 cm^3
• 极化性: 33.229 Å^3
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.06
• LOG S: -3.17
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 4