2-methyl-5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridine

• ChemBase编号: 827740
• 分子式: C25H24N2O3
• 平均质量: 400.46966
• 单一同位素质量: 400.17869264
• SMILES: N1(C(=O)c2cnc(cc2)C)CC(C(=O)c2ccc(Oc3ccccc3)cc2)CCC1
• Canonical SMILES: Cc1ccc(cn1)C(=O)N1CCCC(C1)C(=O)c1ccc(cc1)Oc1ccccc1
• InChI: InChI=1S/C25H24N2O3/c1-18-9-10-20(16-26-18)25(29)27-15-5-6-21(17-27)24(28)19-11-13-23(14-12-19)30-22-7-3-2-4-8-22/h2-4,7-14,16,21H,5-6,15,17H2,1H3
• InChIKey: JIKJZEGFTZVOFX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridine
• IUPAC传统名: 2-methyl-5-[3-(4-phenoxybenzoyl)piperidine-1-carbonyl]pyridine
• 别名: {1-[(6-methyl-3-pyridinyl)carbonyl]-3-piperidinyl}(4-phenoxyphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.497992
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.6397796
• LogD (pH = 7.4): 3.668106
• Log P: 3.6684804
• 摩尔折射率: 115.6502 cm^3
• 极化性: 44.321674 Å^3
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.45
• LOG S: -5.29
• 极化表面积: 59.5 Å^2
• 可自由旋转的化学键: 5