N-methyl-1-(piperidin-3-ylmethyl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide

• ChemBase编号: 542456
• 分子式: C18H23N9O
• 平均质量: 381.43492
• 单一同位素质量: 381.2025564
• SMILES: c1(nnn(c1)CC1CNCCC1)C(=O)N(Cc1cc(c2nnn[nH]2)ccc1)C
• Canonical SMILES: CN(C(=O)c1nnn(c1)CC1CCCNC1)Cc1cccc(c1)c1nnn[nH]1
• InChI: InChI=1S/C18H23N9O/c1-26(10-13-4-2-6-15(8-13)17-21-23-24-22-17)18(28)16-12-27(25-20-16)11-14-5-3-7-19-9-14/h2,4,6,8,12,14,19H,3,5,7,9-11H2,1H3,(H,21,22,23,24)
• InChIKey: ORUSKUVUCQRTSR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-1-(piperidin-3-ylmethyl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1H-1,2,3-triazole-4-carboxamide
• IUPAC传统名: N-methyl-1-(piperidin-3-ylmethyl)-N-{[3-(1H-1,2,3,4-tetrazol-5-yl)phenyl]methyl}-1,2,3-triazole-4-carboxamide
• 别名: N-methyl-1-(piperidin-3-ylmethyl)-N-[3-(1H-tetrazol-5-yl)benzyl]-1H-1,2,3-triazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 4.2918005
• 质子受体: 7
• 质子供体: 2
• LogD (pH = 5.5): -0.92393607
• LogD (pH = 7.4): -0.89885294
• Log P: -0.8994651
• 摩尔折射率: 128.6686 cm^3
• 极化性: 39.507824 Å^3
• 极化表面积: 117.51 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: 7
• 质子供体: 2
• Log P: -0.34
• LOG S: -3.0
• 极化表面积: 117.51 Å^2
• 可自由旋转的化学键: 6