1-(carbamoylmethyl)-N-{[3-(4-methoxyphenyl)-1H-pyrazol-4-yl]methyl}piperidine-4-carboxamide

• ChemBase编号: 379673
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)OC)CNC(=O)C1CCN(CC(=O)N)CC1
• Canonical SMILES: COc1ccc(cc1)c1n[nH]cc1CNC(=O)C1CCN(CC1)CC(=O)N
• InChI: InChI=1S/C19H25N5O3/c1-27-16-4-2-13(3-5-16)18-15(11-22-23-18)10-21-19(26)14-6-8-24(9-7-14)12-17(20)25/h2-5,11,14H,6-10,12H2,1H3,(H2,20,25)(H,21,26)(H,22,23)
• InChIKey: NLZZELDFFVPCRX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 可自由旋转的化学键: 7
• 质子受体: 5
• 质子供体: 3
• Log P: -0.15
• LOG S: -3.09
• 极化表面积: 113.34 Å^2

JChem

• 里宾斯基五规则: true
• Acid pKa: 14.452655
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -1.5809207
• LogD (pH = 7.4): -0.01637034
• Log P: 0.25511578
• 摩尔折射率: 102.5231 cm^3
• 极化性: 40.383934 Å^3
• 极化表面积: 113.34 Å^2
• 可自由旋转的化学键: 7