2-[({1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine

• ChemBase编号: 731019
• 分子式: C22H26N4O
• 平均质量: 362.46804
• 单一同位素质量: 362.21066147
• SMILES: c1(cn(nc1C)c1ccccc1)CN1CC(OCc2ncccc2)CCC1
• Canonical SMILES: Cc1nn(cc1CN1CCCC(C1)OCc1ccccn1)c1ccccc1
• InChI: InChI=1S/C22H26N4O/c1-18-19(15-26(24-18)21-9-3-2-4-10-21)14-25-13-7-11-22(16-25)27-17-20-8-5-6-12-23-20/h2-6,8-10,12,15,22H,7,11,13-14,16-17H2,1H3
• InChIKey: XREMSWSXBNDOQQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[({1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• IUPAC传统名: 2-[({1-[(3-methyl-1-phenylpyrazol-4-yl)methyl]piperidin-3-yl}oxy)methyl]pyridine
• 别名: 2-[({1-[(3-methyl-1-phenyl-1H-pyrazol-4-yl)methyl]-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): 0.66054547
• LogD (pH = 7.4): 2.4301436
• Log P: 3.1386929
• 摩尔折射率: 107.7421 cm^3
• 极化性: 42.26308 Å^3
• 极化表面积: 43.18 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: 2.83
• LOG S: -1.95
• 极化表面积: 43.18 Å^2
• 可自由旋转的化学键: 6