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

• ChemBase编号: 855665
• 分子式: C22H29N3O
• 平均质量: 351.48516
• 单一同位素质量: 351.23106256
• SMILES: N1(C2Cc3c(C2)cccc3)CC(N(C(=O)Cc2cn(cc2)C)C)CCC1
• Canonical SMILES: Cn1ccc(c1)CC(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C
• InChI: InChI=1S/C22H29N3O/c1-23-11-9-17(15-23)12-22(26)24(2)20-8-5-10-25(16-20)21-13-18-6-3-4-7-19(18)14-21/h3-4,6-7,9,11,15,20-21H,5,8,10,12-14,16H2,1-2H3
• InChIKey: PGMYZSMAKKJKKM-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-(1-methyl-1H-pyrrol-3-yl)acetamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methyl-2-(1-methylpyrrol-3-yl)acetamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-(1-methyl-1H-pyrrol-3-yl)acetamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): -0.025736952
• LogD (pH = 7.4): 1.5880852
• Log P: 3.1519628
• 摩尔折射率: 106.2144 cm^3
• 极化性: 40.779716 Å^3
• 极化表面积: 28.48 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: 3.05
• LOG S: -4.08
• 极化表面积: 28.48 Å^2
• 可自由旋转的化学键: 4