1-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-2-carboxamide

• ChemBase编号: 483998
• 分子式: C20H28N4O
• 平均质量: 340.46252
• 单一同位素质量: 340.22631154
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1N(Cc2ccccc2)CCCC1)C
• Canonical SMILES: O=C(C1CCCCN1Cc1ccccc1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C20H28N4O/c1-15-18(16(2)23-22-15)11-12-21-20(25)19-10-6-7-13-24(19)14-17-8-4-3-5-9-17/h3-5,8-9,19H,6-7,10-14H2,1-2H3,(H,21,25)(H,22,23)
• InChIKey: GKFNSHHHVFLYPP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-2-carboxamide
• IUPAC传统名: 1-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-2-carboxamide
• 别名: 1-benzyl-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 15.033684
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.19054006
• LogD (pH = 7.4): 1.9351131
• Log P: 2.5199316
• 摩尔折射率: 102.0877 cm^3
• 极化性: 38.833942 Å^3
• 极化表面积: 61.02 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: 3
• 质子供体: 2
• Log P: 2.34
• LOG S: -3.68
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 6