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

• ChemBase编号: 522589
• 分子式: C20H30N2O4
• 平均质量: 362.4632
• 单一同位素质量: 362.22055745
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNCC=C)ccc2)O)CC1)OC
• Canonical SMILES: C=CCNCc1cccc(c1)OCC(CN1CCC(CC1)C(=O)OC)O
• InChI: InChI=1S/C20H30N2O4/c1-3-9-21-13-16-5-4-6-19(12-16)26-15-18(23)14-22-10-7-17(8-11-22)20(24)25-2/h3-6,12,17-18,21,23H,1,7-11,13-15H2,2H3
• InChIKey: DQZHUQFJCCMECO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-[2-hydroxy-3-(3-{[(prop-2-en-1-yl)amino]methyl}phenoxy)propyl]piperidine-4-carboxylate
• IUPAC传统名: methyl 1-(2-hydroxy-3-{3-[(prop-2-en-1-ylamino)methyl]phenoxy}propyl)piperidine-4-carboxylate
• 别名: methyl 1-(3-{3-[(allylamino)methyl]phenoxy}-2-hydroxypropyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 14.079078
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.669709
• LogD (pH = 7.4): -0.42732903
• Log P: 1.7124875
• 摩尔折射率: 102.0645 cm^3
• 极化性: 40.24958 Å^3
• 极化表面积: 71.03 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: 6
• 质子供体: 2
• Log P: 1.41
• LOG S: -2.44
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 10