N-(piperidin-1-ylmethyl)-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide

• ChemBase编号: 190053
• 分子式: C19H30N4O
• 平均质量: 330.4677
• 单一同位素质量: 330.2419616
• SMILES: N1(C(c2cnccc2)CCCC1)CCC(=O)NCN1CCCCC1
• Canonical SMILES: O=C(NCN1CCCCC1)CCN1CCCCC1c1cccnc1
• InChI: InChI=1S/C19H30N4O/c24-19(21-16-22-11-3-1-4-12-22)9-14-23-13-5-2-8-18(23)17-7-6-10-20-15-17/h6-7,10,15,18H,1-5,8-9,11-14,16H2,(H,21,24)
• InChIKey: QWRXNRWLIDVDJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(piperidin-1-ylmethyl)-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide
• IUPAC传统名: N-(piperidin-1-ylmethyl)-3-[2-(pyridin-3-yl)piperidin-1-yl]propanamide

登记号

• PubChem SID: 164245963
• PubChem CID: 600298

理论计算性质

• Acid pKa: 13.756714
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.6946642
• LogD (pH = 7.4): 0.20588766
• Log P: 1.7179445
• 摩尔折射率: 96.7295 cm^3
• 极化性: 38.01516 Å^3
• 极化表面积: 48.47 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds