1-(3-ethynylbenzoyl)-3-(4-methoxy-2-methylbenzoyl)piperidine

• ChemBase编号: 516834
• 分子式: C23H23NO3
• 平均质量: 361.43362
• 单一同位素质量: 361.1677936
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(C(=O)c2c(cc(cc2)OC)C)CCC1
• Canonical SMILES: COc1ccc(c(c1)C)C(=O)C1CCCN(C1)C(=O)c1cccc(c1)C#C
• InChI: InChI=1S/C23H23NO3/c1-4-17-7-5-8-18(14-17)23(26)24-12-6-9-19(15-24)22(25)21-11-10-20(27-3)13-16(21)2/h1,5,7-8,10-11,13-14,19H,6,9,12,15H2,2-3H3
• InChIKey: YIYVIZAEOFTSEZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethynylbenzoyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• IUPAC传统名: 1-(3-ethynylbenzoyl)-3-(4-methoxy-2-methylbenzoyl)piperidine
• 别名: [1-(3-ethynylbenzoyl)-3-piperidinyl](4-methoxy-2-methylphenyl)methanone

理论计算性质

JChem

• Acid pKa: 16.67542
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 3.7610807
• LogD (pH = 7.4): 3.7610807
• Log P: 3.7610807
• 摩尔折射率: 103.6515 cm^3
• 极化性: 39.983234 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.95
• LOG S: -5.05
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 4