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

• ChemBase编号: 317638
• 分子式: C18H30N2O2
• 平均质量: 306.443
• 单一同位素质量: 306.23072821
• SMILES: N1(C(CN(Cc2cc(OCCC(C)C)ccc2)CC1)CO)C
• Canonical SMILES: OCC1CN(CCN1C)Cc1cccc(c1)OCCC(C)C
• InChI: InChI=1S/C18H30N2O2/c1-15(2)7-10-22-18-6-4-5-16(11-18)12-20-9-8-19(3)17(13-20)14-21/h4-6,11,15,17,21H,7-10,12-14H2,1-3H3
• InChIKey: LQXHDDYXNJEJIM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.072547
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.0076387026
• LogD (pH = 7.4): 1.7809266
• Log P: 2.5846741
• 摩尔折射率: 91.4987 cm^3
• 极化性: 36.054455 Å^3
• 极化表面积: 35.94 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: 4
• 质子供体: 1
• Log P: 2.76
• LOG S: -2.78
• 极化表面积: 35.94 Å^2
• 可自由旋转的化学键: 7