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

• ChemBase编号: 781212
• 分子式: C14H24N6O
• 平均质量: 292.37996
• 单一同位素质量: 292.20115942
• SMILES: n1(c(nnn1)CN1CCC(CC1)C)CC(=O)NCC1CC1
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CC(=O)NCC1CC1
• InChI: InChI=1S/C14H24N6O/c1-11-4-6-19(7-5-11)9-13-16-17-18-20(13)10-14(21)15-8-12-2-3-12/h11-12H,2-10H2,1H3,(H,15,21)
• InChIKey: VUULVFCUQXHZLF-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.075658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.76947236
• LogD (pH = 7.4): 0.13867608
• Log P: 0.17995419
• 摩尔折射率: 92.8404 cm^3
• 极化性: 30.638557 Å^3
• 极化表面积: 75.94 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: 6
• 质子供体: 1
• Log P: 1.04
• LOG S: -1.72
• 极化表面积: 75.94 Å^2
• 可自由旋转的化学键: 6