N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylthiophene-3-carboxamide

• ChemBase编号: 861092
• 分子式: C20H24N2OS
• 平均质量: 340.48236
• 单一同位素质量: 340.1609344
• SMILES: C(=O)(c1cscc1)N(C1CN(C2Cc3c(C2)cccc3)CCC1)C
• Canonical SMILES: O=C(N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)c1ccsc1
• InChI: InChI=1S/C20H24N2OS/c1-21(20(23)17-8-10-24-14-17)18-7-4-9-22(13-18)19-11-15-5-2-3-6-16(15)12-19/h2-3,5-6,8,10,14,18-19H,4,7,9,11-13H2,1H3
• InChIKey: VJPYBLZZHLXFLC-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-methylthiophene-3-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylthiophene-3-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-3-thiophenecarboxamide

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.6477057
• LogD (pH = 7.4): 2.3628078
• Log P: 3.6486793
• 摩尔折射率: 99.6133 cm^3
• 极化性: 37.902092 Å^3
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.36
• LOG S: -4.07
• 极化表面积: 23.55 Å^2
• 可自由旋转的化学键: 3