2-(4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one

• ChemBase编号: 550128
• 分子式: C18H28N4OS
• 平均质量: 348.50612
• 单一同位素质量: 348.19838254
• SMILES: C(=O)(N1CCCCC1)CN1CCN(c2ncc(cc2)CSC)CC1
• Canonical SMILES: CSCc1ccc(nc1)N1CCN(CC1)CC(=O)N1CCCCC1
• InChI: InChI=1S/C18H28N4OS/c1-24-15-16-5-6-17(19-13-16)21-11-9-20(10-12-21)14-18(23)22-7-3-2-4-8-22/h5-6,13H,2-4,7-12,14-15H2,1H3
• InChIKey: LPWMTHHYBNUMOH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-(4-{5-[(methylsulfanyl)methyl]pyridin-2-yl}piperazin-1-yl)-1-(piperidin-1-yl)ethanone
• 别名: 1-{5-[(methylthio)methyl]-2-pyridinyl}-4-[2-oxo-2-(1-piperidinyl)ethyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0373304
• LogD (pH = 7.4): 2.1036475
• Log P: 2.144982
• 摩尔折射率: 102.031 cm^3
• 极化性: 38.84429 Å^3
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.1
• LOG S: -3.54
• 极化表面积: 39.68 Å^2
• 可自由旋转的化学键: 5