2-(propylsulfanyl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 861867
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CSCCC)CCC1
• Canonical SMILES: CCCSCC(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H26N4OS/c1-2-12-25-15-18(24)22-10-3-4-17(14-22)19-21-9-11-23(19)13-16-5-7-20-8-6-16/h5-9,11,17H,2-4,10,12-15H2,1H3
• InChIKey: XUJANKXZRXWBIA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(propylsulfanyl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(propylsulfanyl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 4-[(2-{1-[(propylthio)acetyl]-3-piperidinyl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0512127
• LogD (pH = 7.4): 1.9351909
• Log P: 1.966872
• 摩尔折射率: 102.4514 cm^3
• 极化性: 39.55418 Å^3
• 极化表面积: 51.02 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: 1.91
• LOG S: -2.15
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7