N-(pyridin-2-ylmethyl)-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}acetamide

• ChemBase编号: 600253
• 分子式: C19H25N3OS
• 平均质量: 343.4863
• 单一同位素质量: 343.17183344
• SMILES: N1(CC(=O)NCc2ncccc2)C(CCc2sccc2)CCCC1
• Canonical SMILES: O=C(CN1CCCCC1CCc1cccs1)NCc1ccccn1
• InChI: InChI=1S/C19H25N3OS/c23-19(21-14-16-6-1-3-11-20-16)15-22-12-4-2-7-17(22)9-10-18-8-5-13-24-18/h1,3,5-6,8,11,13,17H,2,4,7,9-10,12,14-15H2,(H,21,23)
• InChIKey: RYZTXXJIZZGFFH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(pyridin-2-ylmethyl)-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}acetamide
• IUPAC传统名: N-(pyridin-2-ylmethyl)-2-{2-[2-(thiophen-2-yl)ethyl]piperidin-1-yl}acetamide
• 别名: N-(2-pyridinylmethyl)-2-{2-[2-(2-thienyl)ethyl]-1-piperidinyl}acetamide

理论计算性质

JChem

• Acid pKa: 13.908904
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.7088534
• LogD (pH = 7.4): 2.439454
• Log P: 2.9538763
• 摩尔折射率: 97.5498 cm^3
• 极化性: 38.010914 Å^3
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.93
• LOG S: -2.91
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 7