4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(pyrrolidine-3-carbonyl)piperidine

• ChemBase编号: 636014
• 分子式: C18H28N4O
• 平均质量: 316.44112
• 单一同位素质量: 316.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CNCC2)CC1)CC1CCC1
• Canonical SMILES: O=C(C1CCNC1)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C18H28N4O/c23-18(16-4-7-19-12-16)21-9-5-15(6-10-21)17-20-8-11-22(17)13-14-2-1-3-14/h8,11,14-16,19H,1-7,9-10,12-13H2
• InChIKey: MIHLGRLDFAYSAT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(pyrrolidine-3-carbonyl)piperidine
• IUPAC传统名: 4-[1-(cyclobutylmethyl)imidazol-2-yl]-1-(pyrrolidine-3-carbonyl)piperidine
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-(pyrrolidin-3-ylcarbonyl)piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -2.959777
• LogD (pH = 7.4): -1.9404876
• Log P: 0.95509934
• 摩尔折射率: 90.5673 cm^3
• 极化性: 35.232174 Å^3
• 极化表面积: 50.16 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: 1
• Log P: 1.15
• LOG S: -2.49
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4