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

• ChemBase编号: 522447
• 分子式: C22H34N4O3
• 平均质量: 402.53036
• 单一同位素质量: 402.26309097
• SMILES: c1(c(nn(c1)C)C)CNCc1cc(OCC(CN2CCCCC2)O)c(cc1)OC
• Canonical SMILES: COc1ccc(cc1OCC(CN1CCCCC1)O)CNCc1cn(nc1C)C
• InChI: InChI=1S/C22H34N4O3/c1-17-19(14-25(2)24-17)13-23-12-18-7-8-21(28-3)22(11-18)29-16-20(27)15-26-9-5-4-6-10-26/h7-8,11,14,20,23,27H,4-6,9-10,12-13,15-16H2,1-3H3
• InChIKey: HPTOHMXBMUWZRR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 可自由旋转的化学键: 10
• 里宾斯基五规则: true
• Acid pKa: 14.078934
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.002351
• LogD (pH = 7.4): -0.5921245
• Log P: 1.7386311
• 摩尔折射率: 126.4635 cm^3
• 极化性: 44.800095 Å^3
• 极化表面积: 71.78 Å^2

Provided by Chembridge

• 可自由旋转的化学键: 9
• 质子受体: 7
• 质子供体: 2
• Log P: 1.14
• LOG S: -3.14
• 极化表面积: 71.78 Å^2