2-{4-[1-(3-methoxyphenyl)piperidin-4-yl]-1-methylpiperazin-2-yl}ethan-1-ol

• ChemBase编号: 683243
• 分子式: C19H31N3O2
• 平均质量: 333.46834
• 单一同位素质量: 333.24162725
• SMILES: N1(CC(N(CC1)C)CCO)C1CCN(c2cc(OC)ccc2)CC1
• Canonical SMILES: OCCC1CN(CCN1C)C1CCN(CC1)c1cccc(c1)OC
• InChI: InChI=1S/C19H31N3O2/c1-20-11-12-22(15-18(20)8-13-23)16-6-9-21(10-7-16)17-4-3-5-19(14-17)24-2/h3-5,14,16,18,23H,6-13,15H2,1-2H3
• InChIKey: IIILXEGGKYPTKI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[1-(3-methoxyphenyl)piperidin-4-yl]-1-methylpiperazin-2-yl}ethan-1-ol
• IUPAC传统名: 2-{4-[1-(3-methoxyphenyl)piperidin-4-yl]-1-methylpiperazin-2-yl}ethanol
• 别名: 2-{4-[1-(3-methoxyphenyl)-4-piperidinyl]-1-methyl-2-piperazinyl}ethanol

理论计算性质

JChem

• Acid pKa: 15.921778
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9487052
• LogD (pH = 7.4): -0.32635492
• Log P: 1.2271689
• 摩尔折射率: 99.2789 cm^3
• 极化性: 38.302162 Å^3
• 极化表面积: 39.18 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: 1.01
• LOG S: -1.45
• 极化表面积: 39.18 Å^2
• 可自由旋转的化学键: 4