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

• ChemBase编号: 373627
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: C(=O)(C1CN(CC(=O)N)CCC1)N(CCCc1cn(nc1)C)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)N(CCCc1cnn(c1)C)C
• InChI: InChI=1S/C16H27N5O2/c1-19(7-3-5-13-9-18-20(2)10-13)16(23)14-6-4-8-21(11-14)12-15(17)22/h9-10,14H,3-8,11-12H2,1-2H3,(H2,17,22)
• InChIKey: IFMGLFSTGHCHPD-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.184666
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.4779038
• LogD (pH = 7.4): -0.80083853
• Log P: -0.38379917
• 摩尔折射率: 100.6104 cm^3
• 极化性: 34.229435 Å^3
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.67
• LOG S: -2.28
• 极化表面积: 84.46 Å^2
• 可自由旋转的化学键: 7