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

• ChemBase编号: 406486
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(n(ccn1)CC1CCC1)C1CN(C(=O)CCc2cscc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CCC1)CCc1cscc1
• InChI: InChI=1S/C20H27N3OS/c24-19(7-6-17-8-12-25-15-17)22-10-2-5-18(14-22)20-21-9-11-23(20)13-16-3-1-4-16/h8-9,11-12,15-16,18H,1-7,10,13-14H2
• InChIKey: BJGASAMHTNSBOI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[1-(cyclobutylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(thiophen-3-yl)propan-1-one
• 别名: 3-[1-(cyclobutylmethyl)-1H-imidazol-2-yl]-1-[3-(3-thienyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.6888013
• LogD (pH = 7.4): 3.326657
• Log P: 3.3554406
• 摩尔折射率: 101.1654 cm^3
• 极化性: 38.99521 Å^3
• 极化表面积: 38.13 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: 2
• 质子供体: 0
• Log P: 3.28
• LOG S: -4.61
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6