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

• ChemBase编号: 530649
• 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)CCc2cnccc2)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCc1cccnc1
• InChI: InChI=1S/C21H28N4O/c26-20(7-6-17-5-2-10-22-15-17)24-12-8-19(9-13-24)21-23-11-14-25(21)16-18-3-1-4-18/h2,5,10-11,14-15,18-19H,1,3-4,6-9,12-13,16H2
• InChIKey: AUKFXEOQUKUWND-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-3-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(pyridin-3-yl)propan-1-one
• 别名: 3-(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): 1.4291549
• LogD (pH = 7.4): 2.169579
• Log P: 2.2014186
• 摩尔折射率: 102.0567 cm^3
• 极化性: 39.44496 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