1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 599077
• 分子式: C27H31N3O2
• 平均质量: 429.55394
• 单一同位素质量: 429.24162725
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2ccc(cc2)c2ccccc2)CCC1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)c1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C27H31N3O2/c1-19-25(20(2)29(3)28-19)15-16-26(31)30-17-7-10-24(18-30)27(32)23-13-11-22(12-14-23)21-8-5-4-6-9-21/h4-6,8-9,11-14,24H,7,10,15-18H2,1-3H3
• InChIKey: IFLYXJQRYHTJSP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[3-(4-phenylbenzoyl)piperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: 4-biphenylyl{1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.387407
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 4.082726
• LogD (pH = 7.4): 4.0852146
• Log P: 4.0852466
• 摩尔折射率: 139.408 cm^3
• 极化性: 50.09478 Å^3
• 极化表面积: 55.2 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: 3.63
• LOG S: -6.46
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6