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

• ChemBase编号: 509926
• 分子式: C23H32N4O4
• 平均质量: 428.52458
• 单一同位素质量: 428.24235552
• SMILES: C(=O)(C1CCN(CC(COc2cc(CN(Cc3ncncc3)C)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CN(Cc1ccncn1)C)O
• InChI: InChI=1S/C23H32N4O4/c1-26(14-20-6-9-24-17-25-20)13-18-4-3-5-22(12-18)31-16-21(28)15-27-10-7-19(8-11-27)23(29)30-2/h3-6,9,12,17,19,21,28H,7-8,10-11,13-16H2,1-2H3
• InChIKey: OGXFNXDRDXMEIV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079075
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -2.2826746
• LogD (pH = 7.4): 0.56479406
• Log P: 1.2467202
• 摩尔折射率: 118.9512 cm^3
• 极化性: 46.458107 Å^3
• 极化表面积: 88.02 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: 0.41
• LOG S: -1.99
• 极化表面积: 88.02 Å^2
• 可自由旋转的化学键: 10