(2R)-1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2-methylpiperazine

• ChemBase编号: 397168
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(Cc2cc(c(cc2)OCCN2CCCCC2)OC)[C@@H](CNCC1)C
• Canonical SMILES: COc1cc(ccc1OCCN1CCCCC1)CN1CCNC[C@H]1C
• InChI: InChI=1S/C20H33N3O2/c1-17-15-21-8-11-23(17)16-18-6-7-19(20(14-18)24-2)25-13-12-22-9-4-3-5-10-22/h6-7,14,17,21H,3-5,8-13,15-16H2,1-2H3/t17-/m1/s1
• InChIKey: MRRYYRNJPYNJMT-QGZVFWFLSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2-methylpiperazine
• IUPAC传统名: (2R)-1-({3-methoxy-4-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)-2-methylpiperazine
• 别名: (2R)-1-[3-methoxy-4-(2-piperidin-1-ylethoxy)benzyl]-2-methylpiperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.6865711
• LogD (pH = 7.4): -0.69678575
• Log P: 2.3489573
• 摩尔折射率: 102.8624 cm^3
• 极化性: 40.59227 Å^3
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.59
• LOG S: -2.94
• 极化表面积: 36.97 Å^2
• 可自由旋转的化学键: 7