1-(carbamoylmethyl)-N-[3-(3,5-dimethyl-1H-pyrazol-4-yl)propyl]piperidine-3-carboxamide

• ChemBase编号: 854222
• 分子式: C16H27N5O2
• 平均质量: 321.41788
• 单一同位素质量: 321.21647513
• SMILES: n1[nH]c(c(c1C)CCCNC(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C16H27N5O2/c1-11-14(12(2)20-19-11)6-3-7-18-16(23)13-5-4-8-21(9-13)10-15(17)22/h13H,3-10H2,1-2H3,(H2,17,22)(H,18,23)(H,19,20)
• InChIKey: KGLQOGRLYYGCDR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.037596
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.5004725
• LogD (pH = 7.4): -0.81912035
• Log P: -0.4002198
• 摩尔折射率: 90.2389 cm^3
• 极化性: 34.152927 Å^3
• 极化表面积: 104.11 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: 3
• Log P: -0.18
• LOG S: -2.7
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 7