methyl 4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 444577
• 分子式: C16H20N4O2
• 平均质量: 300.3556
• 单一同位素质量: 300.1586259
• SMILES: n1(c(ncc1)C1CCN(C(=O)OC)CC1)Cc1ccncc1
• Canonical SMILES: COC(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C16H20N4O2/c1-22-16(21)19-9-4-14(5-10-19)15-18-8-11-20(15)12-13-2-6-17-7-3-13/h2-3,6-8,11,14H,4-5,9-10,12H2,1H3
• InChIKey: ZFBRVBTVAODDMF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: methyl 4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: methyl 4-[1-(4-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): 0.111450255
• LogD (pH = 7.4): 1.0078413
• Log P: 1.0411286
• 摩尔折射率: 82.427 cm^3
• 极化性: 31.671967 Å^3
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 0.25
• LOG S: -1.61
• 极化表面积: 60.25 Å^2
• 可自由旋转的化学键: 4