3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine

• ChemBase编号: 566094
• 分子式: C19H25N3O2S
• 平均质量: 359.4857
• 单一同位素质量: 359.16674806
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)c2oc(cc2)CSC)CCC1
• Canonical SMILES: CSCc1ccc(o1)C(=O)N1CCCC(C1)c1nccn1CC1CC1
• InChI: InChI=1S/C19H25N3O2S/c1-25-13-16-6-7-17(24-16)19(23)22-9-2-3-15(12-22)18-20-8-10-21(18)11-14-4-5-14/h6-8,10,14-15H,2-5,9,11-13H2,1H3
• InChIKey: NDYSYJMQWCHODZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• IUPAC传统名: 3-[1-(cyclopropylmethyl)imidazol-2-yl]-1-{5-[(methylsulfanyl)methyl]furan-2-carbonyl}piperidine
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-{5-[(methylthio)methyl]-2-furoyl}piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.734428
• LogD (pH = 7.4): 2.3722818
• Log P: 2.401065
• 摩尔折射率: 100.7241 cm^3
• 极化性: 38.22947 Å^3
• 极化表面积: 51.27 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: 1.84
• LOG S: -3.39
• 极化表面积: 51.27 Å^2
• 可自由旋转的化学键: 6