N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(piperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 491940
• 分子式: C18H29N5O
• 平均质量: 331.45576
• 单一同位素质量: 331.23721057
• SMILES: c1(ncc(C(=O)NCCC2N(C)CCCC2)cc1)N1CCNCC1
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCNCC1
• InChI: InChI=1S/C18H29N5O/c1-22-11-3-2-4-16(22)7-8-20-18(24)15-5-6-17(21-14-15)23-12-9-19-10-13-23/h5-6,14,16,19H,2-4,7-13H2,1H3,(H,20,24)
• InChIKey: XQOLEWDZCXHUPQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(piperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(piperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-piperazin-1-ylnicotinamide

理论计算性质

JChem

• Acid pKa: 14.61059
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -5.2560234
• LogD (pH = 7.4): -2.1879714
• Log P: 0.9852002
• 摩尔折射率: 98.0704 cm^3
• 极化性: 37.095337 Å^3
• 极化表面积: 60.5 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: 1.13
• LOG S: -2.58
• 极化表面积: 60.5 Å^2
• 可自由旋转的化学键: 5