1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one

• ChemBase编号: 408163
• 分子式: C19H32N4OS
• 平均质量: 364.54858
• 单一同位素质量: 364.22968266
• SMILES: c1(n(ccn1)C(C)C)C1CN(C(=O)CSCCN2CCCC2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1C(C)C)CSCCN1CCCC1
• InChI: InChI=1S/C19H32N4OS/c1-16(2)23-11-7-20-19(23)17-6-5-10-22(14-17)18(24)15-25-13-12-21-8-3-4-9-21/h7,11,16-17H,3-6,8-10,12-15H2,1-2H3
• InChIKey: NWVRAJAVWRBXBT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(propan-2-yl)-1H-imidazol-2-yl]piperidin-1-yl}-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethan-1-one
• IUPAC传统名: 1-[3-(1-isopropylimidazol-2-yl)piperidin-1-yl]-2-{[2-(pyrrolidin-1-yl)ethyl]sulfanyl}ethanone
• 别名: 3-(1-isopropyl-1H-imidazol-2-yl)-1-{[(2-pyrrolidin-1-ylethyl)thio]acetyl}piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -2.1632655
• LogD (pH = 7.4): 0.11322811
• Log P: 1.6226584
• 摩尔折射率: 105.6046 cm^3
• 极化性: 40.866585 Å^3
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.98
• 极化表面积: 41.37 Å^2
• 可自由旋转的化学键: 7