1-(3-methylpiperidin-1-yl)-3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one

• ChemBase编号: 779235
• 分子式: C19H32N4O
• 平均质量: 332.48358
• 单一同位素质量: 332.25761166
• SMILES: N1(C(=O)CCN2CCC(CCn3nccc3)CC2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1CCC(CC1)CCn1cccn1
• InChI: InChI=1S/C19H32N4O/c1-17-4-2-10-22(16-17)19(24)8-14-21-12-5-18(6-13-21)7-15-23-11-3-9-20-23/h3,9,11,17-18H,2,4-8,10,12-16H2,1H3
• InChIKey: JYGCQOGXOSEYPK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-{4-[2-(pyrazol-1-yl)ethyl]piperidin-1-yl}propan-1-one
• 别名: 3-methyl-1-(3-{4-[2-(1H-pyrazol-1-yl)ethyl]piperidin-1-yl}propanoyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.5196538
• LogD (pH = 7.4): -0.1318545
• Log P: 1.8258722
• 摩尔折射率: 108.9217 cm^3
• 极化性: 37.79781 Å^3
• 极化表面积: 41.37 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: 2.6
• LOG S: -3.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6