3-(3,4-dimethoxybenzoyl)-1-(3-phenylprop-2-yn-1-yl)piperidine

• ChemBase编号: 666465
• 分子式: C23H25NO3
• 平均质量: 363.4495
• 单一同位素质量: 363.18344367
• SMILES: C(=O)(C1CN(CC#Cc2ccccc2)CCC1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)CC#Cc1ccccc1
• InChI: InChI=1S/C23H25NO3/c1-26-21-13-12-19(16-22(21)27-2)23(25)20-11-7-15-24(17-20)14-6-10-18-8-4-3-5-9-18/h3-5,8-9,12-13,16,20H,7,11,14-15,17H2,1-2H3
• InChIKey: OUYIWMCNHRBWGN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(3,4-dimethoxybenzoyl)-1-(3-phenylprop-2-yn-1-yl)piperidine
• IUPAC传统名: 3-(3,4-dimethoxybenzoyl)-1-(3-phenylprop-2-yn-1-yl)piperidine
• 别名: (3,4-dimethoxyphenyl)[1-(3-phenyl-2-propyn-1-yl)-3-piperidinyl]methanone

理论计算性质

JChem

• Acid pKa: 16.532757
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.4550195
• LogD (pH = 7.4): 3.8814085
• Log P: 4.0564013
• 摩尔折射率: 105.204 cm^3
• 极化性: 41.283283 Å^3
• 极化表面积: 38.77 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: 4
• 质子供体: 0
• Log P: 3.88
• LOG S: -4.08
• 极化表面积: 38.77 Å^2
• 可自由旋转的化学键: 5