1-(carbamoylmethyl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

• ChemBase编号: 484931
• 分子式: C16H21N5O2S
• 平均质量: 347.43524
• 单一同位素质量: 347.14159594
• SMILES: c1(c(CNC(=O)C2CN(CC(=O)N)CCC2)cn[nH]1)c1sccc1
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCc1cn[nH]c1c1cccs1
• InChI: InChI=1S/C16H21N5O2S/c17-14(22)10-21-5-1-3-11(9-21)16(23)18-7-12-8-19-20-15(12)13-4-2-6-24-13/h2,4,6,8,11H,1,3,5,7,9-10H2,(H2,17,22)(H,18,23)(H,19,20)
• InChIKey: PTMXPHPVWCWFQZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(carbamoylmethyl)-N-{[5-(thiophen-2-yl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• IUPAC传统名: 1-(carbamoylmethyl)-N-{[3-(thiophen-2-yl)-2H-pyrazol-4-yl]methyl}piperidine-3-carboxamide
• 别名: 1-(2-amino-2-oxoethyl)-N-{[5-(2-thienyl)-1H-pyrazol-4-yl]methyl}piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.566595
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.1600723
• LogD (pH = 7.4): -0.50592965
• Log P: -0.12000665
• 摩尔折射率: 93.0453 cm^3
• 极化性: 36.538715 Å^3
• 极化表面积: 104.11 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: 3
• Log P: 0.85
• LOG S: -2.46
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6