benzyl 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate

• ChemBase编号: 383892
• 分子式: C21H27N3O2
• 平均质量: 353.45798
• 单一同位素质量: 353.21032712
• SMILES: n1(c(ncc1)C1CCN(C(=O)OCc2ccccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)OCc1ccccc1
• InChI: InChI=1S/C21H27N3O2/c25-21(26-16-18-5-2-1-3-6-18)23-12-9-19(10-13-23)20-22-11-14-24(20)15-17-7-4-8-17/h1-3,5-6,11,14,17,19H,4,7-10,12-13,15-16H2
• InChIKey: WVXLDEFSBNREHV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carboxylate
• IUPAC传统名: benzyl 4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carboxylate
• 别名: benzyl 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinecarboxylate

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.803595
• LogD (pH = 7.4): 3.4534295
• Log P: 3.483947
• 摩尔折射率: 101.1269 cm^3
• 极化性: 39.191196 Å^3
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.27
• LOG S: -4.57
• 极化表面积: 47.36 Å^2
• 可自由旋转的化学键: 6