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

• ChemBase编号: 555822
• 分子式: C16H25N3OS
• 平均质量: 307.4542
• 单一同位素质量: 307.17183344
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCSC)CCC1
• Canonical SMILES: CSCCC(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C16H25N3OS/c1-21-10-6-15(20)18-8-2-3-14(12-18)16-17-7-9-19(16)11-13-4-5-13/h7,9,13-14H,2-6,8,10-12H2,1H3
• InChIKey: SCIFQIBNTPMKFG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.2430254
• LogD (pH = 7.4): 1.8808812
• Log P: 1.9096648
• 摩尔折射率: 87.2169 cm^3
• 极化性: 33.81209 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: 1.68
• LOG S: -2.88
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 6