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

• ChemBase编号: 503594
• 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)c2cc(C(=O)C)ccc2)CCC1
• Canonical SMILES: O=C(c1cccc(c1)C(=O)C)N1CCCC(C1)c1nccn1CC1CCC1
• InChI: InChI=1S/C22H27N3O2/c1-16(26)18-7-3-8-19(13-18)22(27)25-11-4-9-20(15-25)21-23-10-12-24(21)14-17-5-2-6-17/h3,7-8,10,12-13,17,20H,2,4-6,9,11,14-15H2,1H3
• InChIKey: HFOOEIFUWRSXKG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.883393
• 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: 40.177788 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: 1.81
• LOG S: -3.41
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 5