3-(3,5-dimethyl-1H-pyrazol-1-yl)-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]benzamide

• ChemBase编号: 735544
• 分子式: C26H32N4O
• 平均质量: 416.55848
• 单一同位素质量: 416.25761166
• SMILES: n1(nc(cc1C)C)c1cc(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)ccc1
• Canonical SMILES: Cc1nn(c(c1)C)c1cccc(c1)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C26H32N4O/c1-20-17-21(2)30(27-20)24-12-7-11-23(18-24)26(31)28(3)25-13-8-15-29(19-25)16-14-22-9-5-4-6-10-22/h4-7,9-12,17-18,25H,8,13-16,19H2,1-3H3
• InChIKey: NKUARYVOLNUZFH-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2810581
• LogD (pH = 7.4): 3.0273452
• Log P: 4.185332
• 摩尔折射率: 127.6306 cm^3
• 极化性: 48.842854 Å^3
• 极化表面积: 41.37 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: 4.85
• LOG S: -5.85
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 6