N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide

• ChemBase编号: 372515
• 分子式: C19H26N6O3
• 平均质量: 386.44814
• 单一同位素质量: 386.20663872
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCC1Oc2c(OC1)cccc2
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCC1COc2c(O1)cccc2
• InChI: InChI=1S/C19H26N6O3/c1-14-6-8-24(9-7-14)11-18-21-22-23-25(18)12-19(26)20-10-15-13-27-16-4-2-3-5-17(16)28-15/h2-5,14-15H,6-13H2,1H3,(H,20,26)
• InChIKey: HROPROUVTKMZCC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}acetamide
• IUPAC传统名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}acetamide
• 别名: N-(2,3-dihydro-1,4-benzodioxin-2-ylmethyl)-2-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}acetamide

理论计算性质

JChem

• Acid pKa: 14.703272
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -0.17542918
• LogD (pH = 7.4): 0.73271924
• Log P: 0.77399737
• 摩尔折射率: 115.615 cm^3
• 极化性: 39.76226 Å^3
• 极化表面积: 94.4 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: 8
• 质子供体: 1
• Log P: 2.19
• LOG S: -2.79
• 极化表面积: 94.4 Å^2
• 可自由旋转的化学键: 6