4-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide

• ChemBase编号: 642012
• 分子式: C19H32N4O2
• 平均质量: 348.48298
• 单一同位素质量: 348.25252628
• SMILES: N1(c2cc(C(=O)NC(C)C)ncc2)CC(N(CC1)CC(C)C)CCO
• Canonical SMILES: OCCC1CN(CCN1CC(C)C)c1ccnc(c1)C(=O)NC(C)C
• InChI: InChI=1S/C19H32N4O2/c1-14(2)12-22-8-9-23(13-17(22)6-10-24)16-5-7-20-18(11-16)19(25)21-15(3)4/h5,7,11,14-15,17,24H,6,8-10,12-13H2,1-4H3,(H,21,25)
• InChIKey: DEBBZSLQEFFBCQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-N-(propan-2-yl)pyridine-2-carboxamide
• IUPAC传统名: 4-[3-(2-hydroxyethyl)-4-(2-methylpropyl)piperazin-1-yl]-N-isopropylpyridine-2-carboxamide
• 别名: 4-[3-(2-hydroxyethyl)-4-isobutyl-1-piperazinyl]-N-isopropyl-2-pyridinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.66887
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.32459
• LogD (pH = 7.4): 0.43678495
• Log P: 1.6182145
• 摩尔折射率: 101.7224 cm^3
• 极化性: 38.761208 Å^3
• 极化表面积: 68.7 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: 2
• Log P: -0.24
• LOG S: -2.85
• 极化表面积: 68.7 Å^2
• 可自由旋转的化学键: 7