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

• ChemBase编号: 329386
• 分子式: C21H30N4O2
• 平均质量: 370.4885
• 单一同位素质量: 370.23687622
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2c(onc2C)C)CC1)CC1CCC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1CC1CCC1)CCc1c(C)noc1C
• InChI: InChI=1S/C21H30N4O2/c1-15-19(16(2)27-23-15)6-7-20(26)24-11-8-18(9-12-24)21-22-10-13-25(21)14-17-4-3-5-17/h10,13,17-18H,3-9,11-12,14H2,1-2H3
• InChIKey: YUSPVOANYUGLDB-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-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(dimethyl-1,2-oxazol-4-yl)propan-1-one
• 别名: 4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(3,5-dimethyl-4-isoxazolyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.434162
• LogD (pH = 7.4): 2.08405
• Log P: 2.114568
• 摩尔折射率: 105.3968 cm^3
• 极化性: 39.864143 Å^3
• 极化表面积: 64.16 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: 4
• 质子供体: 0
• Log P: 2.34
• LOG S: -3.9
• 极化表面积: 64.16 Å^2
• 可自由旋转的化学键: 6