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

• ChemBase编号: 705529
• 分子式: C22H24N4O2
• 平均质量: 376.45156
• 单一同位素质量: 376.18992603
• SMILES: N1(C(=O)c2cc(Cn3nccc3)ccc2)CC(OCc2cnccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)Cn1cccn1)N1CCCC(C1)OCc1cccnc1
• InChI: InChI=1S/C22H24N4O2/c27-22(20-7-1-5-18(13-20)15-26-12-4-10-24-26)25-11-3-8-21(16-25)28-17-19-6-2-9-23-14-19/h1-2,4-7,9-10,12-14,21H,3,8,11,15-17H2
• InChIKey: BAPWIXOJBCXPSJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[({1-[3-(1H-pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 3-[({1-[3-(pyrazol-1-ylmethyl)benzoyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 3-[({1-[3-(1H-pyrazol-1-ylmethyl)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): 2.2886894
• LogD (pH = 7.4): 2.3481343
• Log P: 2.348961
• 摩尔折射率: 119.1562 cm^3
• 极化性: 41.023357 Å^3
• 极化表面积: 60.25 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: 0
• Log P: 0.67
• LOG S: -1.22
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 6