N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 456937
• 分子式: C19H25N5O3
• 平均质量: 371.4335
• 单一同位素质量: 371.19573969
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1cc2c(OCCCO2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1ccc2c(c1)OCCCO2
• InChI: InChI=1S/C19H25N5O3/c25-19(16-13-24(23-22-16)12-15-3-1-6-20-10-15)21-11-14-4-5-17-18(9-14)27-8-2-7-26-17/h4-5,9,13,15,20H,1-3,6-8,10-12H2,(H,21,25)
• InChIKey: BAPPFECRRUEOFL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.727705
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -2.3071218
• LogD (pH = 7.4): -1.835367
• Log P: 0.77282876
• 摩尔折射率: 112.2325 cm^3
• 极化性: 38.48744 Å^3
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 2
• Log P: 1.0
• LOG S: -2.76
• 极化表面积: 90.3 Å^2
• 可自由旋转的化学键: 5