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

• ChemBase编号: 429813
• 分子式: C20H27N3O2
• 平均质量: 341.44728
• 单一同位素质量: 341.21032712
• SMILES: N1(C(=O)C#CC)CC(N2CCN(c3c(OC)cccc3)CC2)CCC1
• Canonical SMILES: CC#CC(=O)N1CCCC(C1)N1CCN(CC1)c1ccccc1OC
• InChI: InChI=1S/C20H27N3O2/c1-3-7-20(24)23-11-6-8-17(16-23)21-12-14-22(15-13-21)18-9-4-5-10-19(18)25-2/h4-5,9-10,17H,6,8,11-16H2,1-2H3
• InChIKey: LKTOKLWKHCLFNF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0040138
• LogD (pH = 7.4): 2.5040047
• Log P: 2.723587
• 摩尔折射率: 101.1425 cm^3
• 极化性: 38.106655 Å^3
• 极化表面积: 36.02 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: 1.8
• LOG S: -3.2
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 3