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

• ChemBase编号: 464941
• 分子式: C23H36N2O4
• 平均质量: 404.54294
• 单一同位素质量: 404.26750764
• SMILES: C(=O)(C1CCN(CC(COc2ccc(CNC3CCCCC3)cc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNC1CCCCC1)O
• InChI: InChI=1S/C23H36N2O4/c1-28-23(27)19-11-13-25(14-12-19)16-21(26)17-29-22-9-7-18(8-10-22)15-24-20-5-3-2-4-6-20/h7-10,19-21,24,26H,2-6,11-17H2,1H3
• InChIKey: JNZKPCNPXSQASE-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079113
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.8043349
• LogD (pH = 7.4): -0.36451712
• Log P: 2.7805083
• 摩尔折射率: 113.916 cm^3
• 极化性: 45.287014 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: 5
• 质子供体: 2
• Log P: 2.83
• LOG S: -3.54
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9