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

• ChemBase编号: 465527
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1(nc(cc1C)C)CCNC(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1
• Canonical SMILES: Cc1nn(c(c1)C)CCNC(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C27H34N4O2/c1-21-20-22(2)31(29-21)19-15-28-27(32)24-8-10-25(11-9-24)33-26-13-17-30(18-14-26)16-12-23-6-4-3-5-7-23/h3-11,20,26H,12-19H2,1-2H3,(H,28,32)
• InChIKey: WBBNAYWNEHHUEI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.041553
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.373299
• LogD (pH = 7.4): 2.0358925
• Log P: 3.4903438
• 摩尔折射率: 144.0486 cm^3
• 极化性: 50.65578 Å^3
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 3.95
• LOG S: -6.9
• 极化表面积: 59.39 Å^2
• 可自由旋转的化学键: 9