methyl 6-[(piperidin-4-ylmethyl)amino]pyridine-3-carboxylate

• ChemBase编号: 358641
• 分子式: C13H19N3O2
• 平均质量: 249.30886
• 单一同位素质量: 249.14772686
• SMILES: c1(C(=O)OC)cnc(NCC2CCNCC2)cc1
• Canonical SMILES: COC(=O)c1ccc(nc1)NCC1CCNCC1
• InChI: InChI=1S/C13H19N3O2/c1-18-13(17)11-2-3-12(16-9-11)15-8-10-4-6-14-7-5-10/h2-3,9-10,14H,4-8H2,1H3,(H,15,16)
• InChIKey: RJQJWFZYEMOYBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-[(piperidin-4-ylmethyl)amino]pyridine-3-carboxylate
• IUPAC传统名: methyl 6-[(piperidin-4-ylmethyl)amino]pyridine-3-carboxylate
• 别名: methyl 6-[(4-piperidinylmethyl)amino]nicotinate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.3640668
• LogD (pH = 7.4): -1.842903
• Log P: 0.9306449
• 摩尔折射率: 71.4081 cm^3
• 极化性: 26.842514 Å^3
• 极化表面积: 63.25 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: 2
• Log P: 1.55
• LOG S: -1.34
• 极化表面积: 63.25 Å^2
• 可自由旋转的化学键: 5