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

• ChemBase编号: 369222
• 分子式: C27H32N4O3
• 平均质量: 460.56798
• 单一同位素质量: 460.2474409
• SMILES: C(=O)(c1c(OC)cccc1)N1CCC(C(N(C(=O)Cn2nccc2)C)Cc2ccccc2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCC(CC1)C(N(C(=O)Cn1cccn1)C)Cc1ccccc1
• InChI: InChI=1S/C27H32N4O3/c1-29(26(32)20-31-16-8-15-28-31)24(19-21-9-4-3-5-10-21)22-13-17-30(18-14-22)27(33)23-11-6-7-12-25(23)34-2/h3-12,15-16,22,24H,13-14,17-20H2,1-2H3
• InChIKey: SYFXNZBSKKWKKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(1H-pyrazol-1-yl)acetamide
• IUPAC传统名: N-{1-[1-(2-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N-methyl-2-(pyrazol-1-yl)acetamide
• 别名: N-{1-[1-(2-methoxybenzoyl)-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): 3.003092
• LogD (pH = 7.4): 3.0032032
• Log P: 3.0032046
• 摩尔折射率: 143.3734 cm^3
• 极化性: 50.57067 Å^3
• 极化表面积: 67.67 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: 0
• Log P: 2.98
• LOG S: -4.44
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7