1-cyclopropanecarbonyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 693206
• 分子式: C16H24N4O3
• 平均质量: 320.38676
• 单一同位素质量: 320.18484065
• SMILES: C(=O)(N1CCC(C(=O)NCc2n[nH]c(c2)COC)CC1)C1CC1
• Canonical SMILES: COCc1[nH]nc(c1)CNC(=O)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C16H24N4O3/c1-23-10-14-8-13(18-19-14)9-17-15(21)11-4-6-20(7-5-11)16(22)12-2-3-12/h8,11-12H,2-7,9-10H2,1H3,(H,17,21)(H,18,19)
• InChIKey: NHSKJDKIXHQHPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-cyclopropanecarbonyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxamide
• IUPAC传统名: 1-cyclopropanecarbonyl-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}piperidine-4-carboxamide
• 别名: 1-(cyclopropylcarbonyl)-N-{[5-(methoxymethyl)-1H-pyrazol-3-yl]methyl}-4-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 11.776815
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.4074278
• LogD (pH = 7.4): -0.40740728
• Log P: -0.40738901
• 摩尔折射率: 85.9817 cm^3
• 极化性: 32.776035 Å^3
• 极化表面积: 87.32 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: -1.05
• LOG S: -1.95
• 极化表面积: 87.32 Å^2
• 可自由旋转的化学键: 6