N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide

• ChemBase编号: 345293
• 分子式: C28H34N4O3
• 平均质量: 474.59456
• 单一同位素质量: 474.26309097
• SMILES: C(=O)(N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2ccccc2)CC1)C(c1ccccc1)OC
• Canonical SMILES: COC(C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1)c1ccccc1
• InChI: InChI=1S/C28H34N4O3/c1-30(26(33)21-32-17-9-16-29-32)25(20-22-10-5-3-6-11-22)23-14-18-31(19-15-23)28(34)27(35-2)24-12-7-4-8-13-24/h3-13,16-17,23,25,27H,14-15,18-21H2,1-2H3
• InChIKey: NLVAHCQNDGANHO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2-methoxy-2-phenylacetyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-(1-{1-[methoxy(phenyl)acetyl]-4-piperidinyl}-2-phenylethyl)-N-methyl-2-(1H-pyrazol-1-yl)acetamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.0688968
• LogD (pH = 7.4): 3.0690076
• Log P: 3.069009
• 摩尔折射率: 147.051 cm^3
• 极化性: 52.638866 Å^3
• 极化表面积: 67.67 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: 4.46
• LOG S: -3.63
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 8