ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate

• ChemBase编号: 795187
• 分子式: C21H28N4O3
• 平均质量: 384.47202
• 单一同位素质量: 384.21614078
• SMILES: c1(ncc(CN2CCC(C(=O)OCC)(CC2)CCOc2ccccc2)cn1)N
• Canonical SMILES: CCOC(=O)C1(CCOc2ccccc2)CCN(CC1)Cc1cnc(nc1)N
• InChI: InChI=1S/C21H28N4O3/c1-2-27-19(26)21(10-13-28-18-6-4-3-5-7-18)8-11-25(12-9-21)16-17-14-23-20(22)24-15-17/h3-7,14-15H,2,8-13,16H2,1H3,(H2,22,23,24)
• InChIKey: WEEQLGHBSJNQHU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• IUPAC传统名: ethyl 1-[(2-aminopyrimidin-5-yl)methyl]-4-(2-phenoxyethyl)piperidine-4-carboxylate
• 别名: ethyl 1-[(2-amino-5-pyrimidinyl)methyl]-4-(2-phenoxyethyl)-4-piperidinecarboxylate

理论计算性质

JChem

• Acid pKa: 16.580513
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): 0.5251652
• LogD (pH = 7.4): 2.0649948
• Log P: 2.3148608
• 摩尔折射率: 109.1016 cm^3
• 极化性: 41.770267 Å^3
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.39
• LOG S: -3.12
• 极化表面积: 90.57 Å^2
• 可自由旋转的化学键: 7