N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide dihydrochloride

• ChemBase编号: 90744
• 分子式: C11H17Cl2N3O
• 平均质量: 278.17818
• 单一同位素质量: 277.07486754
• SMILES: n1cccc(c1)C(=O)N[C@H]1CNCCC1.Cl.Cl
• Canonical SMILES: O=C(c1cccnc1)N[C@@H]1CCCNC1.Cl.Cl
• InChI: InChI=1S/C11H15N3O.2ClH/c15-11(9-3-1-5-12-7-9)14-10-4-2-6-13-8-10;;/h1,3,5,7,10,13H,2,4,6,8H2,(H,14,15);2*1H/t10-;;/m1../s1
• InChIKey: JVHFVOGSQHRSNR-YQFADDPSSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide dihydrochloride
• IUPAC传统名: N-[(3R)-piperidin-3-yl]pyridine-3-carboxamide dihydrochloride
• 别名: N-[(3S)-(Piperidin-3-yl)]pyridine-3-carboxamide dihydrochloride; (3S)-3-{[(Pyridin-3-yl)carbonyl]amino}piperidine dihydrochloride; N-[(3S)-(Piperidin-3-yl)]nicotinamide dihydrochloride

登记号

• PubChem SID: 162104811
• PubChem CID: 53256464

理论计算性质

• Acid pKa: 13.931206
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -3.2497127
• LogD (pH = 7.4): -2.164512
• Log P: -0.068949126
• 摩尔折射率: 57.8118 cm^3
• 极化性: 22.268919 Å^3
• 极化表面积: 54.02 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: Harmful