1-{2-[(3-phenyl-1H-pyrazol-4-yl)formamido]ethyl}piperidine-3-carboxamide

• ChemBase编号: 583164
• 分子式: C18H23N5O2
• 平均质量: 341.40752
• 单一同位素质量: 341.185175
• SMILES: c1(c(n[nH]c1)c1ccccc1)C(=O)NCCN1CC(C(=O)N)CCC1
• Canonical SMILES: NC(=O)C1CCCN(C1)CCNC(=O)c1c[nH]nc1c1ccccc1
• InChI: InChI=1S/C18H23N5O2/c19-17(24)14-7-4-9-23(12-14)10-8-20-18(25)15-11-21-22-16(15)13-5-2-1-3-6-13/h1-3,5-6,11,14H,4,7-10,12H2,(H2,19,24)(H,20,25)(H,21,22)
• InChIKey: FMZFCKGOEPHUAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(3-phenyl-1H-pyrazol-4-yl)formamido]ethyl}piperidine-3-carboxamide
• IUPAC传统名: 1-{2-[(3-phenyl-1H-pyrazol-4-yl)formamido]ethyl}piperidine-3-carboxamide
• 别名: 1-(2-{[(3-phenyl-1H-pyrazol-4-yl)carbonyl]amino}ethyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 9.945923
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -1.9065354
• LogD (pH = 7.4): -0.13594055
• Log P: 0.7050117
• 摩尔折射率: 96.5539 cm^3
• 极化性: 37.661186 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: -0.06
• LOG S: -2.95
• 极化表面积: 104.11 Å^2
• 可自由旋转的化学键: 6