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

• ChemBase编号: 458703
• 分子式: C21H28N4OS
• 平均质量: 384.53822
• 单一同位素质量: 384.19838254
• SMILES: n1(c(ncc1)C1CCN(C(=O)C(Sc2ncccc2)C)CC1)CC1CCC1
• Canonical SMILES: O=C(C(Sc1ccccn1)C)N1CCC(CC1)c1nccn1CC1CCC1
• InChI: InChI=1S/C21H28N4OS/c1-16(27-19-7-2-3-10-22-19)21(26)24-12-8-18(9-13-24)20-23-11-14-25(20)15-17-5-4-6-17/h2-3,7,10-11,14,16-18H,4-6,8-9,12-13,15H2,1H3
• InChIKey: CSYNCQZHYAEAST-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}-2-(pyridin-2-ylsulfanyl)propan-1-one
• IUPAC传统名: 1-{4-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-2-(pyridin-2-ylsulfanyl)propan-1-one
• 别名: 2-[(2-{4-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-1-methyl-2-oxoethyl)thio]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.394245
• LogD (pH = 7.4): 3.04664
• Log P: 3.0771902
• 摩尔折射率: 109.9466 cm^3
• 极化性: 42.508854 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: 2.88
• LOG S: -4.46
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6