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

• ChemBase编号: 529314
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: N1(C(=O)Cc2cscc2)CCC(CC1)c1ccncc1
• Canonical SMILES: O=C(N1CCC(CC1)c1ccncc1)Cc1cscc1
• InChI: InChI=1S/C16H18N2OS/c19-16(11-13-5-10-20-12-13)18-8-3-15(4-9-18)14-1-6-17-7-2-14/h1-2,5-7,10,12,15H,3-4,8-9,11H2
• InChIKey: IGWYJZBUCHUKTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(pyridin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethan-1-one
• IUPAC传统名: 1-[4-(pyridin-4-yl)piperidin-1-yl]-2-(thiophen-3-yl)ethanone
• 别名: 4-[1-(3-thienylacetyl)-4-piperidinyl]pyridine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.9702209
• LogD (pH = 7.4): 2.0836463
• Log P: 2.0853624
• 摩尔折射率: 80.7157 cm^3
• 极化性: 31.038145 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 2.17
• LOG S: -1.84
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 3