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

• ChemBase编号: 553296
• 分子式: C16H18N2OS
• 平均质量: 286.39192
• 单一同位素质量: 286.11398421
• SMILES: N1(Cc2cc(sc2)C(=O)C)C(c2ncccc2)CCC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCCC1c1ccccn1
• InChI: InChI=1S/C16H18N2OS/c1-12(19)16-9-13(11-20-16)10-18-8-4-6-15(18)14-5-2-3-7-17-14/h2-3,5,7,9,11,15H,4,6,8,10H2,1H3
• InChIKey: CNPGIGISNUTMOQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.913741
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.7262021
• LogD (pH = 7.4): 2.5578125
• Log P: 2.5911977
• 摩尔折射率: 81.1132 cm^3
• 极化性: 31.423098 Å^3
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.09
• LOG S: -0.76
• 极化表面积: 33.2 Å^2
• 可自由旋转的化学键: 4