1-(carbamoylmethyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide

• ChemBase编号: 749946
• 分子式: C14H23N5O2
• 平均质量: 293.36472
• 单一同位素质量: 293.185175
• SMILES: n1n(cc(c1)C)CCNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: O=C(C1CCN(CC1)CC(=O)N)NCCn1ncc(c1)C
• InChI: InChI=1S/C14H23N5O2/c1-11-8-17-19(9-11)7-4-16-14(21)12-2-5-18(6-3-12)10-13(15)20/h8-9,12H,2-7,10H2,1H3,(H2,15,20)(H,16,21)
• InChIKey: WBLUHHTUKNEXSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]piperidine-4-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-[2-(4-methylpyrazol-1-yl)ethyl]piperidine-4-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-[2-(4-methyl-1H-pyrazol-1-yl)ethyl]-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.437996
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -2.7419703
• LogD (pH = 7.4): -1.1774294
• Log P: -0.9059434
• 摩尔折射率: 91.0293 cm^3
• 极化性: 30.563665 Å^3
• 极化表面积: 93.25 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: -1.05
• LOG S: -1.75
• 极化表面积: 93.25 Å^2
• 可自由旋转的化学键: 6