[1-methyl-4-({3-[2-(piperidin-1-yl)ethoxy]phenyl}methyl)piperazin-2-yl]methanol

• ChemBase编号: 629818
• 分子式: C20H33N3O2
• 平均质量: 347.49492
• 单一同位素质量: 347.25727731
• SMILES: N1(C(CN(Cc2cc(OCCN3CCCCC3)ccc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1cccc(c1)OCCN1CCCCC1
• InChI: InChI=1S/C20H33N3O2/c1-21-10-11-23(16-19(21)17-24)15-18-6-5-7-20(14-18)25-13-12-22-8-3-2-4-9-22/h5-7,14,19,24H,2-4,8-13,15-17H2,1H3
• InChIKey: HTOYQGBMRWATFN-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.8363657
• LogD (pH = 7.4): -0.40842894
• Log P: 1.8427666
• 摩尔折射率: 103.2376 cm^3
• 极化性: 40.53368 Å^3
• 极化表面积: 39.18 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: 1.83
• LOG S: -2.29
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 7