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

• ChemBase编号: 428239
• 分子式: C17H30N6O2
• 平均质量: 350.4591
• 单一同位素质量: 350.24302423
• SMILES: c1(n(nnn1)CCCC(=O)NCC1(COC1)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)NCC1(C)COC1
• InChI: InChI=1S/C17H30N6O2/c1-14-5-8-22(9-6-14)10-15-19-20-21-23(15)7-3-4-16(24)18-11-17(2)12-25-13-17/h14H,3-13H2,1-2H3,(H,18,24)
• InChIKey: BQARQFIPIPLKHS-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.327079
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.2883841
• LogD (pH = 7.4): 0.022484107
• Log P: 0.14751615
• 摩尔折射率: 108.5344 cm^3
• 极化性: 36.86224 Å^3
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 0.07
• LOG S: -1.19
• 极化表面积: 85.17 Å^2
• 可自由旋转的化学键: 8