1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}but-2-yn-1-one

• ChemBase编号: 584734
• 分子式: C20H27N3O
• 平均质量: 325.44788
• 单一同位素质量: 325.2154125
• SMILES: N1(C(=O)C#CC)CC(N2CCN(c3c(C)cccc3)CC2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1C
• InChI: InChI=1S/C20H27N3O/c1-3-7-20(24)23-11-6-9-18(16-23)21-12-14-22(15-13-21)19-10-5-4-8-17(19)2/h4-5,8,10,18H,6,9,11-16H2,1-2H3
• InChIKey: MFPYFNQWAMEZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}but-2-yn-1-one
• IUPAC传统名: 1-{3-[4-(2-methylphenyl)piperazin-1-yl]piperidin-1-yl}but-2-yn-1-one
• 别名: 1-[1-(2-butynoyl)-3-piperidinyl]-4-(2-methylphenyl)piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 3
• 质子受体: 2
• 质子供体: 0
• Log P: 2.42
• LOG S: -4.0

JChem

• 可自由旋转的化学键: 3
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4107058
• LogD (pH = 7.4): 3.0449202
• Log P: 3.3946795
• 摩尔折射率: 99.7205 cm^3
• 极化性: 37.35922 Å^3
• 极化表面积: 26.79 Å^2