N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

• ChemBase编号: 630032
• 分子式: C21H27N3OS
• 平均质量: 369.52358
• 单一同位素质量: 369.1874835
• SMILES: c1(C(=O)N(C2CN(C3Cc4c(C3)cccc4)CCC2)C)c(nc(s1)C)C
• Canonical SMILES: Cc1nc(c(s1)C(=O)N(C1CCCN(C1)C1Cc2c(C1)cccc2)C)C
• InChI: InChI=1S/C21H27N3OS/c1-14-20(26-15(2)22-14)21(25)23(3)18-9-6-10-24(13-18)19-11-16-7-4-5-8-17(16)12-19/h4-5,7-8,18-19H,6,9-13H2,1-3H3
• InChIKey: HFBQFOWPWQLUFW-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,2,4-trimethyl-1,3-thiazole-5-carboxamide
• IUPAC传统名: N-[1-(2,3-dihydro-1H-inden-2-yl)piperidin-3-yl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide
• 别名: N-[1-(2,3-dihydro-1H-inden-2-yl)-3-piperidinyl]-N,2,4-trimethyl-1,3-thiazole-5-carboxamide

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 0.18475336
• LogD (pH = 7.4): 1.9558091
• Log P: 2.9139042
• 摩尔折射率: 106.5322 cm^3
• 极化性: 40.55091 Å^3
• 极化表面积: 36.44 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: 3
• 质子供体: 0
• Log P: 3.31
• LOG S: -4.27
• 极化表面积: 36.44 Å^2
• 可自由旋转的化学键: 3