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

• ChemBase编号: 614955
• 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)C(C)C
• Canonical SMILES: CN1CCCCC1CCNC(=O)c1ccc(nc1)N1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H35N5O/c1-17(2)25-12-14-26(15-13-25)20-8-7-18(16-23-20)21(27)22-10-9-19-6-4-5-11-24(19)3/h7-8,16-17,19H,4-6,9-15H2,1-3H3,(H,22,27)
• InChIKey: IZTCVZPZQCEQKN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.610552
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.5663464
• LogD (pH = 7.4): -0.3126398
• Log P: 2.1416311
• 摩尔折射率: 112.5325 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: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.54
• LOG S: -3.35
• 极化表面积: 51.71 Å^2
• 可自由旋转的化学键: 5