2-(4-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine

• ChemBase编号: 790426
• 分子式: C20H27N5O2
• 平均质量: 369.46068
• 单一同位素质量: 369.21647513
• SMILES: c1(nnn(c1)CCN)C(=O)N1CCC(CC1)COc1cc2c(cc1)CCC2
• Canonical SMILES: NCCn1nnc(c1)C(=O)N1CCC(CC1)COc1ccc2c(c1)CCC2
• InChI: InChI=1S/C20H27N5O2/c21-8-11-25-13-19(22-23-25)20(26)24-9-6-15(7-10-24)14-27-18-5-4-16-2-1-3-17(16)12-18/h4-5,12-13,15H,1-3,6-11,14,21H2
• InChIKey: SGEBSDCFTAIEGP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-1-carbonyl}-1H-1,2,3-triazol-1-yl)ethan-1-amine
• IUPAC传统名: 2-(4-{4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidine-1-carbonyl}-1,2,3-triazol-1-yl)ethanamine
• 别名: 2-[4-({4-[(2,3-dihydro-1H-inden-5-yloxy)methyl]piperidin-1-yl}carbonyl)-1H-1,2,3-triazol-1-yl]ethanamine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.97240955
• LogD (pH = 7.4): -0.14466475
• Log P: 2.0275865
• 摩尔折射率: 115.4514 cm^3
• 极化性: 39.47533 Å^3
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -2.7
• 极化表面积: 86.27 Å^2
• 可自由旋转的化学键: 6