2-(2-{[(2R)-2-methylpiperazin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 368964
• 分子式: C19H29N3O2
• 平均质量: 331.45246
• 单一同位素质量: 331.22597718
• SMILES: N1(Cc2c(OCC(=O)N3CCCCC3)cccc2)[C@@H](CNCC1)C
• Canonical SMILES: C[C@@H]1CNCCN1Cc1ccccc1OCC(=O)N1CCCCC1
• InChI: InChI=1S/C19H29N3O2/c1-16-13-20-9-12-22(16)14-17-7-3-4-8-18(17)24-15-19(23)21-10-5-2-6-11-21/h3-4,7-8,16,20H,2,5-6,9-15H2,1H3/t16-/m1/s1
• InChIKey: DGLIOXNQCHTPLF-MRXNPFEDSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-{[(2R)-2-methylpiperazin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(2-{[(2R)-2-methylpiperazin-1-yl]methyl}phenoxy)-1-(piperidin-1-yl)ethanone
• 别名: (2R)-2-methyl-1-[2-(2-oxo-2-piperidin-1-ylethoxy)benzyl]piperazine

理论计算性质

JChem

• Acid pKa: 16.586203
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.5918438
• LogD (pH = 7.4): -0.34618938
• Log P: 1.6063769
• 摩尔折射率: 96.0803 cm^3
• 极化性: 37.745995 Å^3
• 极化表面积: 44.81 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: 1.71
• LOG S: -3.08
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 5