N-({1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperidine-1-carboxamide

• ChemBase编号: 487905
• 分子式: C19H31N5O
• 平均质量: 345.48234
• 单一同位素质量: 345.25286064
• SMILES: c1(c([nH]nc1C)C)CCN1CC(=CCC1)CNC(=O)N1CCCCC1
• Canonical SMILES: O=C(N1CCCCC1)NCC1=CCCN(C1)CCc1c(C)n[nH]c1C
• InChI: InChI=1S/C19H31N5O/c1-15-18(16(2)22-21-15)8-12-23-9-6-7-17(14-23)13-20-19(25)24-10-4-3-5-11-24/h7H,3-6,8-14H2,1-2H3,(H,20,25)(H,21,22)
• InChIKey: ZEBQLFIAVMSEJX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperidine-1-carboxamide
• IUPAC传统名: N-({1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-5,6-dihydro-2H-pyridin-3-yl}methyl)piperidine-1-carboxamide
• 别名: N-({1-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-1,2,5,6-tetrahydropyridin-3-yl}methyl)piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 15.291475
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.6112577
• LogD (pH = 7.4): 0.16091134
• Log P: 1.1214988
• 摩尔折射率: 103.659 cm^3
• 极化性: 38.53562 Å^3
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.5
• LOG S: -3.0
• 极化表面积: 64.26 Å^2
• 可自由旋转的化学键: 5