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

• ChemBase编号: 337845
• 分子式: C24H33N3O4
• 平均质量: 427.53652
• 单一同位素质量: 427.24710655
• SMILES: C(=O)(C1CCN(CC(COc2ccc(CN(Cc3ncccc3)C)cc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CN(Cc1ccccn1)C)O
• InChI: InChI=1S/C24H33N3O4/c1-26(16-21-5-3-4-12-25-21)15-19-6-8-23(9-7-19)31-18-22(28)17-27-13-10-20(11-14-27)24(29)30-2/h3-9,12,20,22,28H,10-11,13-18H2,1-2H3
• InChIKey: AFLUXCQOPTUEFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-hydroxy-3-(4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-[2-hydroxy-3-(4-{[methyl(pyridin-2-ylmethyl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• 别名: methyl 1-[2-hydroxy-3-(4-{[methyl(2-pyridinylmethyl)amino]methyl}phenoxy)propyl]-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): -2.063384
• LogD (pH = 7.4): 1.1428788
• Log P: 1.9525582
• 摩尔折射率: 120.13 cm^3
• 极化性: 47.342884 Å^3
• 极化表面积: 75.13 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: 1
• Log P: 1.37
• LOG S: -2.73
• 极化表面积: 75.13 Å^2
• 可自由旋转的化学键: 10