methyl 1-(3-{3-[(cyclohexylamino)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate

• ChemBase编号: 319279
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNC3CCCCC3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNC1CCCCC1)O
• InChI: InChI=1S/C23H36N2O4/c1-28-23(27)19-10-12-25(13-11-19)16-21(26)17-29-22-9-5-6-18(14-22)15-24-20-7-3-2-4-8-20/h5-6,9,14,19-21,24,26H,2-4,7-8,10-13,15-17H2,1H3
• InChIKey: XKTCQFUAMQDKMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-(3-{3-[(cyclohexylamino)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(3-{3-[(cyclohexylamino)methyl]phenoxy}-2-hydroxypropyl)piperidine-4-carboxylate
• 别名: methyl 1-(3-{3-[(cyclohexylamino)methyl]phenoxy}-2-hydroxypropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079107
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7953074
• LogD (pH = 7.4): -0.30531698
• Log P: 2.7805083
• 摩尔折射率: 113.916 cm^3
• 极化性: 45.287045 Å^3
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 2.67
• LOG S: -3.55
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9