N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(4-propylpiperazin-1-yl)pyridine-3-carboxamide

• ChemBase编号: 485810
• 分子式: C21H35N5O
• 平均质量: 373.5355
• 单一同位素质量: 373.28416077
• SMILES: N1(c2ncc(C(=O)NCCC3N(C)CCCC3)cc2)CCN(CC1)CCC
• Canonical SMILES: CCCN1CCN(CC1)c1ccc(cn1)C(=O)NCCC1CCCCN1C
• InChI: InChI=1S/C21H35N5O/c1-3-11-25-13-15-26(16-14-25)20-8-7-18(17-23-20)21(27)22-10-9-19-6-4-5-12-24(19)2/h7-8,17,19H,3-6,9-16H2,1-2H3,(H,22,27)
• InChIKey: JOAZFEBTFDOCKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(4-propylpiperazin-1-yl)pyridine-3-carboxamide
• IUPAC传统名: N-[2-(1-methylpiperidin-2-yl)ethyl]-6-(4-propylpiperazin-1-yl)pyridine-3-carboxamide
• 别名: N-[2-(1-methyl-2-piperidinyl)ethyl]-6-(4-propyl-1-piperazinyl)nicotinamide

理论计算性质

JChem

• Acid pKa: 14.610553
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.489027
• LogD (pH = 7.4): -0.23123895
• Log P: 2.2475786
• 摩尔折射率: 112.6377 cm^3
• 极化性: 42.621555 Å^3
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -3.44
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5