1-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethan-1-one

• ChemBase编号: 537685
• 分子式: C22H27N3O2
• 平均质量: 365.46868
• 单一同位素质量: 365.21032712
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)c2c(C(=O)C)cccc2)CCC1
• Canonical SMILES: O=C(c1ccccc1C(=O)C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H27N3O2/c1-16(26)19-9-2-3-10-20(19)22(27)25-12-5-8-18(15-25)21-23-11-13-24(21)14-17-6-4-7-17/h2-3,9-11,13,17-18H,4-8,12,14-15H2,1H3
• InChIKey: TUGUIMMGCOVNND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethan-1-one
• IUPAC传统名: 1-(2-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidine-1-carbonyl}phenyl)ethanone
• 别名: 1-[2-({3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)phenyl]ethanone

理论计算性质

JChem

• Acid pKa: 15.479806
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0412748
• LogD (pH = 7.4): 2.6791286
• Log P: 2.7079122
• 摩尔折射率: 105.81 cm^3
• 极化性: 40.18026 Å^3
• 极化表面积: 55.2 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: 3
• 质子供体: 0
• Log P: 0.99
• LOG S: -2.71
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5