4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

• ChemBase编号: 335702
• 分子式: C26H33N5O2
• 平均质量: 447.57252
• 单一同位素质量: 447.26342532
• SMILES: c1(c(nn(c1C)C)C)C(NC(=O)c1ccc(OC2CCN(Cc3ncccc3)CC2)cc1)C
• Canonical SMILES: O=C(c1ccc(cc1)OC1CCN(CC1)Cc1ccccn1)NC(c1c(C)nn(c1C)C)C
• InChI: InChI=1S/C26H33N5O2/c1-18(25-19(2)29-30(4)20(25)3)28-26(32)21-8-10-23(11-9-21)33-24-12-15-31(16-13-24)17-22-7-5-6-14-27-22/h5-11,14,18,24H,12-13,15-17H2,1-4H3,(H,28,32)
• InChIKey: LCCCQUBMKYMCSE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[1-(trimethyl-1H-pyrazol-4-yl)ethyl]benzamide
• IUPAC传统名: 4-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}-N-[1-(trimethylpyrazol-4-yl)ethyl]benzamide
• 别名: 4-{[1-(2-pyridinylmethyl)-4-piperidinyl]oxy}-N-[1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethyl]benzamide

理论计算性质

JChem

• Acid pKa: 15.033228
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7405911
• LogD (pH = 7.4): 2.2076218
• Log P: 2.4048092
• 摩尔折射率: 141.5569 cm^3
• 极化性: 49.74182 Å^3
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.24
• LOG S: -5.81
• 极化表面积: 72.28 Å^2
• 可自由旋转的化学键: 7