3-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2,3-dihydro-1H-inden-1-one

• ChemBase编号: 773804
• 分子式: C19H22N4O3
• 平均质量: 354.40298
• 单一同位素质量: 354.16919058
• SMILES: C1(C(=O)N2CCC(Cn3nnc(c3)CO)CC2)c2c(C(=O)C1)cccc2
• Canonical SMILES: OCc1nnn(c1)CC1CCN(CC1)C(=O)C1CC(=O)c2c1cccc2
• InChI: InChI=1S/C19H22N4O3/c24-12-14-11-23(21-20-14)10-13-5-7-22(8-6-13)19(26)17-9-18(25)16-4-2-1-3-15(16)17/h1-4,11,13,17,24H,5-10,12H2
• InChIKey: ABIXIUBRUDMBGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2,3-dihydro-1H-inden-1-one
• IUPAC传统名: 3-(4-{[4-(hydroxymethyl)-1,2,3-triazol-1-yl]methyl}piperidine-1-carbonyl)-2,3-dihydroinden-1-one
• 别名: 3-[(4-{[4-(hydroxymethyl)-1H-1,2,3-triazol-1-yl]methyl}-1-piperidinyl)carbonyl]-1-indanone

理论计算性质

JChem

• Acid pKa: 13.77104
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.33129853
• LogD (pH = 7.4): 0.3312994
• Log P: 0.3312996
• 摩尔折射率: 107.4743 cm^3
• 极化性: 36.481045 Å^3
• 极化表面积: 88.32 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: 5
• 质子供体: 1
• Log P: 0.85
• LOG S: -2.51
• 极化表面积: 88.32 Å^2
• 可自由旋转的化学键: 4