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

• ChemBase编号: 366642
• 分子式: C18H32N6O
• 平均质量: 348.48628
• 单一同位素质量: 348.26375967
• SMILES: c1(n(nnn1)CCCC(=O)N(CC(=C)C)CC)CN1CCC(CC1)C
• Canonical SMILES: CCN(C(=O)CCCn1nnnc1CN1CCC(CC1)C)CC(=C)C
• InChI: InChI=1S/C18H32N6O/c1-5-23(13-15(2)3)18(25)7-6-10-24-17(19-20-21-24)14-22-11-8-16(4)9-12-22/h16H,2,5-14H2,1,3-4H3
• InChIKey: ABTSXQVZFVUAKI-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.0442456
• LogD (pH = 7.4): 1.355114
• Log P: 1.4801459
• 摩尔折射率: 113.4428 cm^3
• 极化性: 38.464973 Å^3
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 0
• Log P: 2.47
• LOG S: -1.59
• 极化表面积: 67.15 Å^2
• 可自由旋转的化学键: 8