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

• ChemBase编号: 471313
• 分子式: C17H20N2O2S
• 平均质量: 316.4179
• 单一同位素质量: 316.12454889
• SMILES: N1(C(=O)Cc2cscc2)CC(OCc2ncccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)OCc1ccccn1)Cc1cscc1
• InChI: InChI=1S/C17H20N2O2S/c20-17(10-14-6-9-22-13-14)19-8-3-5-16(11-19)21-12-15-4-1-2-7-18-15/h1-2,4,6-7,9,13,16H,3,5,8,10-12H2
• InChIKey: SDQUKGHVQSWEEI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[3-(pyridin-2-ylmethoxy)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 2-({[1-(3-thienylacetyl)-3-piperidinyl]oxy}methyl)pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.0305676
• LogD (pH = 7.4): 2.0386038
• Log P: 2.0387073
• 摩尔折射率: 86.2752 cm^3
• 极化性: 33.578724 Å^3
• 极化表面积: 42.43 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: 1.79
• LOG S: -1.74
• 极化表面积: 42.43 Å^2
• 可自由旋转的化学键: 5