4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(7-methyl-1-benzofuran-2-carbonyl)piperidine

• ChemBase编号: 313504
• 分子式: C23H27N3O2
• 平均质量: 377.47938
• 单一同位素质量: 377.21032712
• SMILES: c1(oc2c(c1)cccc2C)C(=O)N1CCC(c2n(ccn2)CC2CCC2)CC1
• Canonical SMILES: O=C(c1cc2c(o1)c(C)ccc2)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C23H27N3O2/c1-16-4-2-7-19-14-20(28-21(16)19)23(27)25-11-8-18(9-12-25)22-24-10-13-26(22)15-17-5-3-6-17/h2,4,7,10,13-14,17-18H,3,5-6,8-9,11-12,15H2,1H3
• InChIKey: ZMXVQXQYWVRPFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(7-methyl-1-benzofuran-2-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(7-methyl-1-benzofuran-2-carbonyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[(7-methyl-1-benzofuran-2-yl)carbonyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.906551
• LogD (pH = 7.4): 3.5563855
• Log P: 3.586903
• 摩尔折射率: 109.321 cm^3
• 极化性: 42.598534 Å^3
• 极化表面积: 51.27 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: 3
• 质子供体: 0
• Log P: 2.58
• LOG S: -4.16
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 4