propan-2-yl 3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 713487
• 分子式: C18H24N4O2
• 平均质量: 328.40876
• 单一同位素质量: 328.18992603
• SMILES: c1(n(Cc2cnccc2)ccn1)C1CN(C(=O)OC(C)C)CCC1
• Canonical SMILES: CC(OC(=O)N1CCCC(C1)c1nccn1Cc1cccnc1)C
• InChI: InChI=1S/C18H24N4O2/c1-14(2)24-18(23)22-9-4-6-16(13-22)17-20-8-10-21(17)12-15-5-3-7-19-11-15/h3,5,7-8,10-11,14,16H,4,6,9,12-13H2,1-2H3
• InChIKey: OMUFTPGVKVNHDN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: propan-2-yl 3-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: isopropyl 3-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: isopropyl 3-[1-(3-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.1556133
• LogD (pH = 7.4): 1.9411905
• Log P: 1.970419
• 摩尔折射率: 91.4404 cm^3
• 极化性: 35.349148 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.18
• LOG S: -1.3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 5