1-(carbamoylmethyl)-N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]piperidine-3-carboxamide

• ChemBase编号: 525761
• 分子式: C15H25N5O2
• 平均质量: 307.3913
• 单一同位素质量: 307.20082507
• SMILES: n1[nH]c(c(c1C)CCNC(=O)C1CN(CC(=O)N)CCC1)C
• Canonical SMILES: NC(=O)CN1CCCC(C1)C(=O)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C15H25N5O2/c1-10-13(11(2)19-18-10)5-6-17-15(22)12-4-3-7-20(8-12)9-14(16)21/h12H,3-9H2,1-2H3,(H2,16,21)(H,17,22)(H,18,19)
• InChIKey: KMTXQMYWNVEQSL-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.011368
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.9449894
• LogD (pH = 7.4): -1.2636883
• Log P: -0.8447885
• 摩尔折射率: 85.6379 cm^3
• 极化性: 32.317513 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: -0.56
• LOG S: -2.27
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6