1-({[1-(4-methylpyridin-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide

• ChemBase编号: 715126
• 分子式: C17H26N4O2
• 平均质量: 318.41394
• 单一同位素质量: 318.20557609
• SMILES: C(=O)(NC(c1nccc(c1)C)CC)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CCC(c1nccc(c1)C)NC(=O)CN1CCC(CC1)C(=O)N
• InChI: InChI=1S/C17H26N4O2/c1-3-14(15-10-12(2)4-7-19-15)20-16(22)11-21-8-5-13(6-9-21)17(18)23/h4,7,10,13-14H,3,5-6,8-9,11H2,1-2H3,(H2,18,23)(H,20,22)
• InChIKey: GYJXHNVNRXGKED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-({[1-(4-methylpyridin-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• IUPAC传统名: 1-({[1-(4-methylpyridin-2-yl)propyl]carbamoyl}methyl)piperidine-4-carboxamide
• 别名: 1-(2-{[1-(4-methyl-2-pyridinyl)propyl]amino}-2-oxoethyl)-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.325576
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.2748889
• LogD (pH = 7.4): 0.30123416
• Log P: 0.54403484
• 摩尔折射率: 88.9883 cm^3
• 极化性: 34.666042 Å^3
• 极化表面积: 88.32 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: 2
• Log P: 0.11
• LOG S: -1.63
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 6