2-(pyridin-2-ylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one

• ChemBase编号: 417838
• 分子式: C18H21N3O2S
• 平均质量: 343.44324
• 单一同位素质量: 343.13544793
• SMILES: N1(C(=O)CSc2ncccc2)CCC(CC1)OCc1cnccc1
• Canonical SMILES: O=C(N1CCC(CC1)OCc1cccnc1)CSc1ccccn1
• InChI: InChI=1S/C18H21N3O2S/c22-18(14-24-17-5-1-2-9-20-17)21-10-6-16(7-11-21)23-13-15-4-3-8-19-12-15/h1-5,8-9,12,16H,6-7,10-11,13-14H2
• InChIKey: YTFNUWZUWSUGEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(pyridin-2-ylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(pyridin-2-ylsulfanyl)-1-[4-(pyridin-3-ylmethoxy)piperidin-1-yl]ethanone
• 别名: 2-({2-oxo-2-[4-(3-pyridinylmethoxy)-1-piperidinyl]ethyl}thio)pyridine

理论计算性质

JChem

• Acid pKa: 18.789927
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.1902974
• LogD (pH = 7.4): 1.2524325
• Log P: 1.2532938
• 摩尔折射率: 95.7525 cm^3
• 极化性: 37.08688 Å^3
• 极化表面积: 55.32 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: 4
• 质子供体: 0
• Log P: 1.66
• LOG S: -1.82
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6