1-[2-(1-methylpiperidin-2-yl)ethyl]-4-(1-propyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine

• ChemBase编号: 558306
• 分子式: C19H32N4
• 平均质量: 316.48418
• 单一同位素质量: 316.26269704
• SMILES: c1(cn(nc1)CCC)C1=CCN(CCC2N(C)CCCC2)CC1
• Canonical SMILES: CCCn1ncc(c1)C1=CCN(CC1)CCC1CCCCN1C
• InChI: InChI=1S/C19H32N4/c1-3-10-23-16-18(15-20-23)17-7-12-22(13-8-17)14-9-19-6-4-5-11-21(19)2/h7,15-16,19H,3-6,8-14H2,1-2H3
• InChIKey: BRCGPGWWAAFBOJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-(1-methylpiperidin-2-yl)ethyl]-4-(1-propyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine
• IUPAC传统名: 1-[2-(1-methylpiperidin-2-yl)ethyl]-4-(1-propylpyrazol-4-yl)-3,6-dihydro-2H-pyridine
• 别名: 1-[2-(1-methylpiperidin-2-yl)ethyl]-4-(1-propyl-1H-pyrazol-4-yl)-1,2,3,6-tetrahydropyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.4959786
• LogD (pH = 7.4): 0.04639628
• Log P: 2.6463478
• 摩尔折射率: 110.3424 cm^3
• 极化性: 37.974163 Å^3
• 极化表面积: 24.3 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.83
• 极化表面积: 24.3 Å^2
• 可自由旋转的化学键: 6