methyl 1-{3-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate

• ChemBase编号: 432044
• 分子式: C24H36N4O4
• 平均质量: 444.56704
• 单一同位素质量: 444.27365565
• SMILES: c1(c(nn(c1)C)C)CN(Cc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN(Cc1cn(nc1C)C)C)O
• InChI: InChI=1S/C24H36N4O4/c1-18-21(15-27(3)25-18)14-26(2)13-19-6-5-7-23(12-19)32-17-22(29)16-28-10-8-20(9-11-28)24(30)31-4/h5-7,12,15,20,22,29H,8-11,13-14,16-17H2,1-4H3
• InChIKey: QIHGZPKYHOZYJT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-{3-[3-({[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• IUPAC传统名: methyl 1-{3-[3-({[(1,3-dimethylpyrazol-4-yl)methyl](methyl)amino}methyl)phenoxy]-2-hydroxypropyl}piperidine-4-carboxylate
• 别名: methyl 1-[3-(3-{[[(1,3-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amino]methyl}phenoxy)-2-hydroxypropyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -2.929829
• LogD (pH = 7.4): 0.5308279
• Log P: 1.6479889
• 摩尔折射率: 136.304 cm^3
• 极化性: 48.576363 Å^3
• 极化表面积: 80.06 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: 8
• 质子供体: 1
• Log P: 1.2
• LOG S: -3.13
• 极化表面积: 80.06 Å^2
• 可自由旋转的化学键: 10