1-{3-[4-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol

• ChemBase编号: 487031
• 分子式: C24H38N4O4
• 平均质量: 446.58292
• 单一同位素质量: 446.28930572
• SMILES: n1n(c(cc1C)C)CCCNCc1cc(c(OCC(CN2CCC(CC2)O)O)cc1)OC
• Canonical SMILES: COc1cc(CNCCCn2nc(cc2C)C)ccc1OCC(CN1CCC(CC1)O)O
• InChI: InChI=1S/C24H38N4O4/c1-18-13-19(2)28(26-18)10-4-9-25-15-20-5-6-23(24(14-20)31-3)32-17-22(30)16-27-11-7-21(29)8-12-27/h5-6,13-14,21-22,25,29-30H,4,7-12,15-17H2,1-3H3
• InChIKey: KXWYFKRRAYVZGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• IUPAC传统名: 1-{3-[4-({[3-(3,5-dimethylpyrazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}piperidin-4-ol
• 别名: 1-{3-[4-({[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]amino}methyl)-2-methoxyphenoxy]-2-hydroxypropyl}-4-piperidinol

理论计算性质

JChem

• Acid pKa: 14.045741
• 质子受体: 7
• 质子供体: 3
• LogD (pH = 5.5): -5.262119
• LogD (pH = 7.4): -2.4205112
• Log P: 0.54309344
• 摩尔折射率: 137.5373 cm^3
• 极化性: 49.032578 Å^3
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 3
• Log P: 0.69
• LOG S: -3.39
• 极化表面积: 92.01 Å^2
• 可自由旋转的化学键: 11