1-[4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 765827
• 分子式: C21H26N2OS
• 平均质量: 354.50894
• 单一同位素质量: 354.17658446
• SMILES: c1(scc(c1)CNC1CN(C2Cc3c(C2)cccc3)CCC1)C(=O)C
• Canonical SMILES: CC(=O)c1scc(c1)CNC1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C21H26N2OS/c1-15(24)21-9-16(14-25-21)12-22-19-7-4-8-23(13-19)20-10-17-5-2-3-6-18(17)11-20/h2-3,5-6,9,14,19-20,22H,4,7-8,10-13H2,1H3
• InChIKey: DBLOIYKCZFAVBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]amino}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]amino}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913965
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.49960998
• LogD (pH = 7.4): 2.0998578
• Log P: 3.5991225
• 摩尔折射率: 104.1764 cm^3
• 极化性: 40.340546 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.44
• LOG S: -3.83
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 5