N-methyl-N-[1-(1-methyl-1,2,5,6-tetrahydropyridin-3-yl)pentyl]thiophene-2-carboxamide

• ChemBase编号: 538907
• 分子式: C17H26N2OS
• 平均质量: 306.46614
• 单一同位素质量: 306.17658446
• SMILES: C(=O)(N(C(C1=CCCN(C1)C)CCCC)C)c1sccc1
• Canonical SMILES: CCCCC(N(C(=O)c1cccs1)C)C1=CCCN(C1)C
• InChI: InChI=1S/C17H26N2OS/c1-4-5-9-15(14-8-6-11-18(2)13-14)19(3)17(20)16-10-7-12-21-16/h7-8,10,12,15H,4-6,9,11,13H2,1-3H3
• InChIKey: BPAZIYMUVBQCLR-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.53682035
• LogD (pH = 7.4): 2.30188
• Log P: 3.328043
• 摩尔折射率: 90.8526 cm^3
• 极化性: 34.481113 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.67
• LOG S: -4.57
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 6