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

• ChemBase编号: 657298
• 分子式: C21H35N3O2
• 平均质量: 361.5215
• 单一同位素质量: 361.27292738
• SMILES: N1(C(CN(Cc2c(OCCCN3CCCCC3)cccc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1ccccc1OCCCN1CCCCC1
• InChI: InChI=1S/C21H35N3O2/c1-22-13-14-24(17-20(22)18-25)16-19-8-3-4-9-21(19)26-15-7-12-23-10-5-2-6-11-23/h3-4,8-9,20,25H,2,5-7,10-18H2,1H3
• InChIKey: VCEDCNDCCWPROD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-methyl-4-({2-[3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-2-yl]methanol
• IUPAC传统名: [1-methyl-4-({2-[3-(piperidin-1-yl)propoxy]phenyl}methyl)piperazin-2-yl]methanol
• 别名: {1-methyl-4-[2-(3-piperidin-1-ylpropoxy)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): -3.8539646
• LogD (pH = 7.4): -0.6285441
• Log P: 1.9027263
• 摩尔折射率: 108.103 cm^3
• 极化性: 42.378334 Å^3
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.26
• LOG S: -2.76
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 8