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

• ChemBase编号: 676821
• 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(CNCCc3nccnc3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNCCc1cnccn1)O
• InChI: InChI=1S/C23H32N4O4/c1-30-23(29)19-6-11-27(12-7-19)16-21(28)17-31-22-4-2-3-18(13-22)14-24-8-5-20-15-25-9-10-26-20/h2-4,9-10,13,15,19,21,24,28H,5-8,11-12,14,16-17H2,1H3
• InChIKey: ROUKPMXPFZQBRY-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079082
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -4.8995857
• LogD (pH = 7.4): -1.878234
• Log P: 0.58885056
• 摩尔折射率: 117.3778 cm^3
• 极化性: 46.38138 Å^3
• 极化表面积: 96.81 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: 8
• 质子供体: 2
• Log P: 0.28
• LOG S: -2.93
• 极化表面积: 96.81 Å^2
• 可自由旋转的化学键: 11