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

• ChemBase编号: 545942
• 分子式: C22H32N4O4
• 平均质量: 416.51388
• 单一同位素质量: 416.24235552
• SMILES: n1[nH]cc(c1)CCNCc1ccc(OCC(CN2CCC(C(=O)OC)CC2)O)cc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNCCc1c[nH]nc1)O
• InChI: InChI=1S/C22H32N4O4/c1-29-22(28)19-7-10-26(11-8-19)15-20(27)16-30-21-4-2-17(3-5-21)12-23-9-6-18-13-24-25-14-18/h2-5,13-14,19-20,23,27H,6-12,15-16H2,1H3,(H,24,25)
• InChIKey: BRLAGPWZAIKJOO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.063645
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.254522
• LogD (pH = 7.4): -1.4998466
• Log P: 1.298556
• 摩尔折射率: 115.9568 cm^3
• 极化性: 44.98344 Å^3
• 极化表面积: 99.71 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: 6
• 质子供体: 3
• Log P: 0.76
• LOG S: -2.85
• 极化表面积: 99.71 Å^2
• 可自由旋转的化学键: 11