2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide

• ChemBase编号: 704227
• 分子式: C19H30N4O2
• 平均质量: 346.4671
• 单一同位素质量: 346.23687622
• SMILES: N1(C2CN(CC(=O)NC)CCC2)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: CNC(=O)CN1CCCC(C1)N1CCN(CC1)c1ccc(cc1)OC
• InChI: InChI=1S/C19H30N4O2/c1-20-19(24)15-21-9-3-4-17(14-21)23-12-10-22(11-13-23)16-5-7-18(25-2)8-6-16/h5-8,17H,3-4,9-15H2,1-2H3,(H,20,24)
• InChIKey: MTISRKJTQLGVNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• IUPAC传统名: 2-{3-[4-(4-methoxyphenyl)piperazin-1-yl]piperidin-1-yl}-N-methylacetamide
• 别名: 2-{3-[4-(4-methoxyphenyl)-1-piperazinyl]-1-piperidinyl}-N-methylacetamide

理论计算性质

JChem

• Acid pKa: 15.942149
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.5324503
• LogD (pH = 7.4): 0.27261937
• Log P: 1.1496638
• 摩尔折射率: 101.0337 cm^3
• 极化性: 38.8871 Å^3
• 极化表面积: 48.05 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: 1
• Log P: 1.22
• LOG S: -2.77
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 5