methyl 1-[2-hydroxy-3-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate

• ChemBase编号: 628089
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: c1([nH]ncc1)CN(Cc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1)C
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN(Cc1ccn[nH]1)C)O
• InChI: InChI=1S/C22H32N4O4/c1-25(14-19-6-9-23-24-19)13-17-4-3-5-21(12-17)30-16-20(27)15-26-10-7-18(8-11-26)22(28)29-2/h3-6,9,12,18,20,27H,7-8,10-11,13-16H2,1-2H3,(H,23,24)
• InChIKey: FPDCMBCQPANMTE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-hydroxy-3-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[2-hydroxy-3-(3-{[methyl(2H-pyrazol-3-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• 别名: methyl 1-[2-hydroxy-3-(3-{[methyl(1H-pyrazol-5-ylmethyl)amino]methyl}phenoxy)propyl]-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 12.963697
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.8175216
• LogD (pH = 7.4): 0.45812777
• Log P: 1.3129438
• 摩尔折射率: 116.374 cm^3
• 极化性: 45.057907 Å^3
• 极化表面积: 90.92 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: 2
• Log P: 0.97
• LOG S: -2.48
• 极化表面积: 90.92 Å^2
• 可自由旋转的化学键: 10