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

• ChemBase编号: 511866
• 分子式: C24H38N4O3
• 平均质量: 430.58352
• 单一同位素质量: 430.2943911
• SMILES: n1(nc(cc1C)C)CCN(Cc1cc(OCC(CN2CCCCC2)O)c(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CN(CCn1nc(cc1C)C)C
• InChI: InChI=1S/C24H38N4O3/c1-19-14-20(2)28(25-19)13-12-26(3)16-21-8-9-23(30-4)24(15-21)31-18-22(29)17-27-10-6-5-7-11-27/h8-9,14-15,22,29H,5-7,10-13,16-18H2,1-4H3
• InChIKey: SMAWQUTWWUTXFA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.078934
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.2289674
• LogD (pH = 7.4): 0.2473754
• Log P: 2.3984883
• 摩尔折射率: 136.3843 cm^3
• 极化性: 48.40795 Å^3
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 3.06
• LOG S: -3.36
• 极化表面积: 62.99 Å^2
• 可自由旋转的化学键: 10