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

• ChemBase编号: 712110
• 分子式: C27H31N3O3
• 平均质量: 445.55334
• 单一同位素质量: 445.23654187
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1)C)C
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)CCc1c(C)nn(c1C)C)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C27H31N3O3/c1-19-25(20(2)29(3)28-19)15-16-26(31)30-17-7-8-22(18-30)27(32)21-11-13-24(14-12-21)33-23-9-5-4-6-10-23/h4-6,9-14,22H,7-8,15-18H2,1-3H3
• InChIKey: VLWZFNKVNVREEZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 16.502457
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.9357877
• LogD (pH = 7.4): 3.9382763
• Log P: 3.9383082
• 摩尔折射率: 140.5126 cm^3
• 极化性: 49.44557 Å^3
• 极化表面积: 64.43 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: 3.84
• LOG S: -6.0
• 极化表面积: 64.43 Å^2
• 可自由旋转的化学键: 7