1-{[methyl(1H-pyrazol-3-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide

• ChemBase编号: 596194
• 分子式: C13H21N5O2
• 平均质量: 279.33814
• 单一同位素质量: 279.16952494
• SMILES: C(=O)(N(Cc1n[nH]cc1)C)CN1CCC(C(=O)N)CC1
• Canonical SMILES: CN(C(=O)CN1CCC(CC1)C(=O)N)Cc1cc[nH]n1
• InChI: InChI=1S/C13H21N5O2/c1-17(8-11-2-5-15-16-11)12(19)9-18-6-3-10(4-7-18)13(14)20/h2,5,10H,3-4,6-9H2,1H3,(H2,14,20)(H,15,16)
• InChIKey: UNJBWTNBLGNSDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{[methyl(1H-pyrazol-3-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-{[methyl(1H-pyrazol-3-ylmethyl)carbamoyl]methyl}piperidine-4-carboxamide
• 别名: 1-{2-[methyl(1H-pyrazol-3-ylmethyl)amino]-2-oxoethyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.181632
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -3.2548606
• LogD (pH = 7.4): -1.6400225
• Log P: -1.3151407
• 摩尔折射率: 75.6702 cm^3
• 极化性: 28.803247 Å^3
• 极化表面积: 95.32 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: -1.85
• LOG S: -0.97
• 极化表面积: 95.32 Å^2
• 可自由旋转的化学键: 5