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

• ChemBase编号: 492812
• 分子式: C21H34N2O4
• 平均质量: 378.50566
• 单一同位素质量: 378.25185758
• SMILES: C(=O)(C1CCN(CC(COc2ccc(CNC(C)(C)C)cc2)O)CC1)OC
• Canonical SMILES: COC(=O)C1CCN(CC1)CC(COc1ccc(cc1)CNC(C)(C)C)O
• InChI: InChI=1S/C21H34N2O4/c1-21(2,3)22-13-16-5-7-19(8-6-16)27-15-18(24)14-23-11-9-17(10-12-23)20(25)26-4/h5-8,17-18,22,24H,9-15H2,1-4H3
• InChIKey: BKELATZKFVEKMO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.079101
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.539681
• LogD (pH = 7.4): -0.97207516
• Log P: 2.0351973
• 摩尔折射率: 106.7074 cm^3
• 极化性: 42.33246 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: 2.04
• LOG S: -2.91
• 极化表面积: 71.03 Å^2
• 可自由旋转的化学键: 9