N-{2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}thiophene-2-carboxamide

• ChemBase编号: 416457
• 分子式: C15H21FN2OS
• 平均质量: 296.4034432
• 单一同位素质量: 296.13586252
• SMILES: c1(C(=O)NCCC2=CCCN(C2)CCCF)sccc1
• Canonical SMILES: FCCCN1CCC=C(C1)CCNC(=O)c1cccs1
• InChI: InChI=1S/C15H21FN2OS/c16-7-3-10-18-9-1-4-13(12-18)6-8-17-15(19)14-5-2-11-20-14/h2,4-5,11H,1,3,6-10,12H2,(H,17,19)
• InChIKey: PARBZFVYWWDNKW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}thiophene-2-carboxamide
• IUPAC传统名: N-{2-[1-(3-fluoropropyl)-5,6-dihydro-2H-pyridin-3-yl]ethyl}thiophene-2-carboxamide
• 别名: N-{2-[1-(3-fluoropropyl)-1,2,5,6-tetrahydropyridin-3-yl]ethyl}thiophene-2-carboxamide

理论计算性质

JChem

• Acid pKa: 14.1561365
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.3752592
• LogD (pH = 7.4): 0.21807495
• Log P: 1.8257428
• 摩尔折射率: 82.0317 cm^3
• 极化性: 30.511967 Å^3
• 极化表面积: 32.34 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: 2
• 质子供体: 1
• Log P: 2.1
• LOG S: -3.16
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 6