N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(thiophen-2-yl)acetamide

• ChemBase编号: 464051
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: C(=O)(Cc1sccc1)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: CN(C(=O)Cc1cccs1)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2OS/c1-22(21(24)14-20-9-5-11-25-20)18-8-4-10-23(15-18)19-12-16-6-2-3-7-17(16)13-19/h2-3,5-7,9,11,18-19H,4,8,10,12-15H2,1H3
• InChIKey: RKJQBLBMHFZZAO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(thiophen-2-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(thiophen-2-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(2-thienyl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.61583614
• LogD (pH = 7.4): 2.2545438
• Log P: 3.7612839
• 摩尔折射率: 103.4488 cm^3
• 极化性: 39.951378 Å^3
• 极化表面积: 23.55 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: 2
• 质子供体: 0
• Log P: 3.62
• LOG S: -3.99
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 4