N-[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]-2-{[1-(pyridin-2-ylmethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 503409
• 分子式: C25H31N5O2
• 平均质量: 433.54594
• 单一同位素质量: 433.24777526
• SMILES: n1[nH]c(c(c1C)CCNC(=O)c1c(OC2CCN(Cc3ncccc3)CC2)cccc1)C
• Canonical SMILES: O=C(c1ccccc1OC1CCN(CC1)Cc1ccccn1)NCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C25H31N5O2/c1-18-22(19(2)29-28-18)10-14-27-25(31)23-8-3-4-9-24(23)32-21-11-15-30(16-12-21)17-20-7-5-6-13-26-20/h3-9,13,21H,10-12,14-17H2,1-2H3,(H,27,31)(H,28,29)
• InChIKey: CSSCHWDDFLWRNT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.096848
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): 0.5407108
• LogD (pH = 7.4): 1.9753165
• Log P: 2.1532195
• 摩尔折射率: 126.6771 cm^3
• 极化性: 47.985703 Å^3
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 2
• Log P: 1.75
• LOG S: -5.59
• 极化表面积: 83.14 Å^2
• 可自由旋转的化学键: 8