(2R)-2-methyl-1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazine

• ChemBase编号: 521096
• 分子式: C19H31N3O
• 平均质量: 317.46894
• 单一同位素质量: 317.24671263
• SMILES: N1(Cc2cc(OCCN3CCCCC3)ccc2)[C@@H](CNCC1)C
• Canonical SMILES: C[C@@H]1CNCCN1Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C19H31N3O/c1-17-15-20-8-11-22(17)16-18-6-5-7-19(14-18)23-13-12-21-9-3-2-4-10-21/h5-7,14,17,20H,2-4,8-13,15-16H2,1H3/t17-/m1/s1
• InChIKey: QVFAINRCJYAUIW-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-2-methyl-1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazine
• IUPAC传统名: (2R)-2-methyl-1-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazine
• 别名: (2R)-2-methyl-1-[3-(2-piperidin-1-ylethoxy)benzyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.83284
• LogD (pH = 7.4): -0.9214699
• Log P: 2.5066288
• 摩尔折射率: 96.3992 cm^3
• 极化性: 38.092968 Å^3
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.77
• LOG S: -2.87
• 极化表面积: 27.74 Å^2
• 可自由旋转的化学键: 6