N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 475252
• 分子式: C19H25N5O2
• 平均质量: 355.4341
• 单一同位素质量: 355.20082507
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)NCc1cc2c(OCCC2)cc1
• Canonical SMILES: O=C(c1nnn(c1)CC1CCCNC1)NCc1ccc2c(c1)CCCO2
• InChI: InChI=1S/C19H25N5O2/c25-19(17-13-24(23-22-17)12-15-3-1-7-20-10-15)21-11-14-5-6-18-16(9-14)4-2-8-26-18/h5-6,9,13,15,20H,1-4,7-8,10-12H2,(H,21,25)
• InChIKey: USKQCJZQJBELNY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-(3,4-dihydro-2H-1-benzopyran-6-ylmethyl)-1-(piperidin-3-ylmethyl)-1,2,3-triazole-4-carboxamide
• 别名: N-(3,4-dihydro-2H-chromen-6-ylmethyl)-1-(piperidin-3-ylmethyl)-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 11.746548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -1.5534297
• LogD (pH = 7.4): -1.0817169
• Log P: 1.529184
• 摩尔折射率: 110.7835 cm^3
• 极化性: 37.71126 Å^3
• 极化表面积: 81.07 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: 5
• 质子供体: 2
• Log P: 1.38
• LOG S: -2.97
• 极化表面积: 81.07 Å^2
• 可自由旋转的化学键: 5