1-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol

• ChemBase编号: 406019
• 分子式: C22H34N4O2
• 平均质量: 386.53096
• 单一同位素质量: 386.26817635
• SMILES: n1[nH]c(c(c1C)CCNCc1c(OCC(CN2CCCCC2)O)cccc1)C
• Canonical SMILES: OC(CN1CCCCC1)COc1ccccc1CNCCc1c(C)n[nH]c1C
• InChI: InChI=1S/C22H34N4O2/c1-17-21(18(2)25-24-17)10-11-23-14-19-8-4-5-9-22(19)28-16-20(27)15-26-12-6-3-7-13-26/h4-5,8-9,20,23,27H,3,6-7,10-16H2,1-2H3,(H,24,25)
• InChIKey: OOMQAIFMYUIRTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• IUPAC传统名: 1-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(piperidin-1-yl)propan-2-ol
• 别名: 1-[2-({[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]amino}methyl)phenoxy]-3-(1-piperidinyl)-2-propanol

理论计算性质

JChem

• Acid pKa: 14.076392
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): -3.921844
• LogD (pH = 7.4): -0.8773111
• Log P: 2.260849
• 摩尔折射率: 114.689 cm^3
• 极化性: 44.051914 Å^3
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.31
• LOG S: -3.04
• 极化表面积: 73.41 Å^2
• 可自由旋转的化学键: 10