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

• ChemBase编号: 588080
• 分子式: C22H26N2O2S
• 平均质量: 382.51904
• 单一同位素质量: 382.17149908
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)sc(cc1)C(=O)C
• Canonical SMILES: CN(C(=O)c1ccc(s1)C(=O)C)C1CCCN(C1)C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H26N2O2S/c1-15(25)20-9-10-21(27-20)22(26)23(2)18-8-5-11-24(14-18)19-12-16-6-3-4-7-17(16)13-19/h3-4,6-7,9-10,18-19H,5,8,11-14H2,1-2H3
• InChIKey: OJYBYATWZRQIRD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylthiophene-2-carboxamide
• IUPAC传统名: 5-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N-methylthiophene-2-carboxamide
• 别名: 5-acetyl-N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N-methyl-2-thiophenecarboxamide

理论计算性质

JChem

• Acid pKa: 14.686599
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4772359
• LogD (pH = 7.4): 3.115658
• Log P: 3.4712055
• 摩尔折射率: 109.5843 cm^3
• 极化性: 41.661568 Å^3
• 极化表面积: 40.62 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: 3.01
• LOG S: -4.01
• 极化表面积: 40.62 Å^2
• 可自由旋转的化学键: 4