4-[(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)oxy]pyridine

• ChemBase编号: 766894
• 分子式: C23H26N4O2
• 平均质量: 390.47814
• 单一同位素质量: 390.20557609
• SMILES: n1(nc(cc1C)C)Cc1ccc(C(=O)N2CCC(CC2)Oc2ccncc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)Cc1ccc(cc1)C(=O)N1CCC(CC1)Oc1ccncc1
• InChI: InChI=1S/C23H26N4O2/c1-17-15-18(2)27(25-17)16-19-3-5-20(6-4-19)23(28)26-13-9-22(10-14-26)29-21-7-11-24-12-8-21/h3-8,11-12,15,22H,9-10,13-14,16H2,1-2H3
• InChIKey: VWIDGFCDFCWTEX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)oxy]pyridine
• IUPAC传统名: 4-[(1-{4-[(3,5-dimethylpyrazol-1-yl)methyl]benzoyl}piperidin-4-yl)oxy]pyridine
• 别名: 4-[(1-{4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]benzoyl}-4-piperidinyl)oxy]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4660586
• LogD (pH = 7.4): 2.146133
• Log P: 2.1890416
• 摩尔折射率: 124.0143 cm^3
• 极化性: 42.693184 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: 1.97
• LOG S: -3.73
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5