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

• ChemBase编号: 368449
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C(=O)(C1CCN(CC(COc2cc(CNC(C)(C)C)ccc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1cccc(c1)CNC(C)(C)C)O
• InChI: InChI=1S/C21H34N2O4/c1-21(2,3)22-13-16-6-5-7-19(12-16)27-15-18(24)14-23-10-8-17(9-11-23)20(25)26-4/h5-7,12,17-18,22,24H,8-11,13-15H2,1-4H3
• InChIKey: ORTGMSGNGZTBBZ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079097
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.528695
• LogD (pH = 7.4): -0.90526474
• Log P: 2.0351973
• 摩尔折射率: 106.7074 cm^3
• 极化性: 42.33249 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: 1.87
• LOG S: -2.92
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9