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

• ChemBase编号: 725136
• 分子式: C19H26N4OS
• 平均质量: 358.50094
• 单一同位素质量: 358.18273247
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCSCC)CC1)Cc1cnccc1
• Canonical SMILES: CCSCCC(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H26N4OS/c1-2-25-13-7-18(24)22-10-5-17(6-11-22)19-21-9-12-23(19)15-16-4-3-8-20-14-16/h3-4,8-9,12,14,17H,2,5-7,10-11,13,15H2,1H3
• InChIKey: XFENIAKMHPGYJL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(ethylsulfanyl)-1-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(ethylsulfanyl)-1-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 3-[(2-{1-[3-(ethylthio)propanoyl]piperidin-4-yl}-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): 0.9042468
• LogD (pH = 7.4): 1.7021778
• Log P: 1.7330108
• 摩尔折射率: 102.6824 cm^3
• 极化性: 39.55299 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: 1.55
• LOG S: -1.84
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 7