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

• ChemBase编号: 547676
• 分子式: C22H23N5O
• 平均质量: 373.45092
• 单一同位素质量: 373.19026038
• SMILES: n1(c(ncn1)C1CCN(C(=O)c2ccncc2)CC1)C1Cc2c(C1)cccc2
• Canonical SMILES: O=C(c1ccncc1)N1CCC(CC1)c1ncnn1C1Cc2c(C1)cccc2
• InChI: InChI=1S/C22H23N5O/c28-22(17-5-9-23-10-6-17)26-11-7-16(8-12-26)21-24-15-25-27(21)20-13-18-3-1-2-4-19(18)14-20/h1-6,9-10,15-16,20H,7-8,11-14H2
• InChIKey: ZGSZHYJICUTJIX-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 2.2975125
• LogD (pH = 7.4): 2.3004258
• Log P: 2.300463
• 摩尔折射率: 119.4347 cm^3
• 极化性: 40.41335 Å^3
• 极化表面积: 63.91 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: 0
• Log P: 1.15
• LOG S: -2.9
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 3