3-[({1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 760724
• 分子式: C21H22N4O2
• 平均质量: 362.42498
• 单一同位素质量: 362.17427596
• SMILES: C(=O)(c1c(n2nccc2)cccc1)N1CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1n1cccn1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C21H22N4O2/c26-21(19-8-1-2-9-20(19)25-13-5-11-23-25)24-12-4-7-18(15-24)27-16-17-6-3-10-22-14-17/h1-3,5-6,8-11,13-14,18H,4,7,12,15-16H2
• InChIKey: HLFQRZTVFIYYMR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[2-(1H-pyrazol-1-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[2-(pyrazol-1-yl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[2-(1H-pyrazol-1-yl)benzoyl]-3-piperidinyl}oxy)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2222419
• LogD (pH = 7.4): 2.2816205
• Log P: 2.2824464
• 摩尔折射率: 104.0019 cm^3
• 极化性: 39.944763 Å^3
• 极化表面积: 60.25 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: 4
• 质子供体: 0
• Log P: 1.42
• LOG S: -1.75
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5