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

• ChemBase编号: 846606
• 分子式: C23H34N4O4
• 平均质量: 430.54046
• 单一同位素质量: 430.25800559
• SMILES: n1n(ccc1)CCCNCc1cc(OCC(CN2CCC(C(=O)OC)CC2)O)ccc1
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNCCCn1cccn1)O
• InChI: InChI=1S/C23H34N4O4/c1-30-23(29)20-7-13-26(14-8-20)17-21(28)18-31-22-6-2-5-19(15-22)16-24-9-3-11-27-12-4-10-25-27/h2,4-6,10,12,15,20-21,24,28H,3,7-9,11,13-14,16-18H2,1H3
• InChIKey: YJHXPEYRPQHUBR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.07909
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.2771363
• LogD (pH = 7.4): -1.5246816
• Log P: 1.2707783
• 摩尔折射率: 130.7596 cm^3
• 极化性: 46.820415 Å^3
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 13
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 2
• Log P: 1.23
• LOG S: -3.42
• 极化表面积: 88.85 Å^2
• 可自由旋转的化学键: 12