N-methyl-N-[2-(1-methyl-1H-pyrazol-4-yl)ethyl]-4-{[1-(2-phenylethyl)piperidin-4-yl]oxy}benzamide

• ChemBase编号: 515367
• 分子式: C27H34N4O2
• 平均质量: 446.58446
• 单一同位素质量: 446.26817635
• SMILES: n1n(cc(c1)CCN(C(=O)c1ccc(OC2CCN(CC2)CCc2ccccc2)cc1)C)C
• Canonical SMILES: Cn1ncc(c1)CCN(C(=O)c1ccc(cc1)OC1CCN(CC1)CCc1ccccc1)C
• InChI: InChI=1S/C27H34N4O2/c1-29(16-12-23-20-28-30(2)21-23)27(32)24-8-10-25(11-9-24)33-26-14-18-31(19-15-26)17-13-22-6-4-3-5-7-22/h3-11,20-21,26H,12-19H2,1-2H3
• InChIKey: ILOWCPNDTAHMOF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.48068506
• LogD (pH = 7.4): 2.140655
• Log P: 3.5945017
• 摩尔折射率: 144.4827 cm^3
• 极化性: 50.73359 Å^3
• 极化表面积: 50.6 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: 0
• Log P: 2.79
• LOG S: -5.56
• 极化表面积: 50.6 Å^2
• 可自由旋转的化学键: 9