1-(4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one

• ChemBase编号: 372521
• 分子式: C18H22N2O2S
• 平均质量: 330.44448
• 单一同位素质量: 330.14019895
• SMILES: c1(scc(c1)CN1CCC(CC1)OCc1ncccc1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)OCc1ccccn1
• InChI: InChI=1S/C18H22N2O2S/c1-14(21)18-10-15(13-23-18)11-20-8-5-17(6-9-20)22-12-16-4-2-3-7-19-16/h2-4,7,10,13,17H,5-6,8-9,11-12H2,1H3
• InChIKey: XAWUFNIFHBBILL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}thiophen-2-yl)ethan-1-one
• IUPAC传统名: 1-(4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}thiophen-2-yl)ethanone
• 别名: 1-(4-{[4-(pyridin-2-ylmethoxy)piperidin-1-yl]methyl}-2-thienyl)ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.22740106
• LogD (pH = 7.4): 1.7224392
• Log P: 1.9346302
• 摩尔折射率: 92.3024 cm^3
• 极化性: 35.80016 Å^3
• 极化表面积: 42.43 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: 1.52
• LOG S: -0.6
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 6