1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one

• ChemBase编号: 676178
• 分子式: C21H28N4O
• 平均质量: 352.47322
• 单一同位素质量: 352.22631154
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2ccncc2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCc1ccncc1
• InChI: InChI=1S/C21H28N4O/c26-20(5-4-17-6-10-22-11-7-17)24-13-8-19(9-14-24)21-23-12-15-25(21)16-18-2-1-3-18/h6-7,10-12,15,18-19H,1-5,8-9,13-14,16H2
• InChIKey: WHEPWPBTKQMYSB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: 4-(3-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-3-oxopropyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.404501
• LogD (pH = 7.4): 2.1691604
• Log P: 2.2014186
• 摩尔折射率: 102.0567 cm^3
• 极化性: 39.44481 Å^3
• 极化表面积: 51.02 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: 2.06
• LOG S: -2.23
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6