N-(2,3-dihydro-1H-inden-5-yl)-4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

• ChemBase编号: 750441
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: n1(c(nnc1CO)C1CCN(C(=O)Nc2cc3c(cc2)CCC3)CC1)C
• Canonical SMILES: OCc1nnc(n1C)C1CCN(CC1)C(=O)Nc1ccc2c(c1)CCC2
• InChI: InChI=1S/C19H25N5O2/c1-23-17(12-25)21-22-18(23)14-7-9-24(10-8-14)19(26)20-16-6-5-13-3-2-4-15(13)11-16/h5-6,11,14,25H,2-4,7-10,12H2,1H3,(H,20,26)
• InChIKey: FAPWNHABWXOLDV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1H-inden-5-yl)-4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• IUPAC传统名: N-(2,3-dihydro-1H-inden-5-yl)-4-[5-(hydroxymethyl)-4-methyl-1,2,4-triazol-3-yl]piperidine-1-carboxamide
• 别名: N-(2,3-dihydro-1H-inden-5-yl)-4-[5-(hydroxymethyl)-4-methyl-4H-1,2,4-triazol-3-yl]piperidine-1-carboxamide

理论计算性质

JChem

• Acid pKa: 13.457734
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.175744
• LogD (pH = 7.4): 1.1757854
• Log P: 1.1757863
• 摩尔折射率: 102.7198 cm^3
• 极化性: 37.38917 Å^3
• 极化表面积: 83.28 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: 4
• 质子供体: 2
• Log P: 1.15
• LOG S: -2.77
• 极化表面积: 83.28 Å^2
• 可自由旋转的化学键: 3