N-{1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

• ChemBase编号: 851604
• 分子式: C28H33FN4O3
• 平均质量: 492.5850232
• 单一同位素质量: 492.25366916
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)c3cc(c(cc3)OC)F)CC2)Cc2ccccc2)C)n(nc(c1)C)C
• Canonical SMILES: COc1ccc(cc1F)C(=O)N1CCC(CC1)C(N(C(=O)c1cc(nn1C)C)C)Cc1ccccc1
• InChI: InChI=1S/C28H33FN4O3/c1-19-16-25(32(3)30-19)28(35)31(2)24(17-20-8-6-5-7-9-20)21-12-14-33(15-13-21)27(34)22-10-11-26(36-4)23(29)18-22/h5-11,16,18,21,24H,12-15,17H2,1-4H3
• InChIKey: XSKIORDHYDNEGI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide
• IUPAC传统名: N-{1-[1-(3-fluoro-4-methoxybenzoyl)piperidin-4-yl]-2-phenylethyl}-N,2,5-trimethylpyrazole-3-carboxamide
• 别名: N-{1-[1-(3-fluoro-4-methoxybenzoyl)-4-piperidinyl]-2-phenylethyl}-N,1,3-trimethyl-1H-pyrazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 3.3767567
• LogD (pH = 7.4): 3.3768759
• Log P: 3.3768773
• 摩尔折射率: 149.2304 cm^3
• 极化性: 51.716755 Å^3
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.68
• LOG S: -5.99
• 极化表面积: 67.67 Å^2
• 可自由旋转的化学键: 6