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

• ChemBase编号: 680655
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNC3CCC3)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNC1CCC1)O
• InChI: InChI=1S/C21H32N2O4/c1-26-21(25)17-8-10-23(11-9-17)14-19(24)15-27-20-7-2-4-16(12-20)13-22-18-5-3-6-18/h2,4,7,12,17-19,22,24H,3,5-6,8-11,13-15H2,1H3
• InChIKey: PIFVYUDPUPCPQR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079088
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.6513708
• LogD (pH = 7.4): -0.86644936
• Log P: 1.8913709
• 摩尔折射率: 104.714 cm^3
• 极化性: 41.605347 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: 1.55
• LOG S: -2.89
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9