ethyl 4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanoyl)piperazine-1-carboxylate

• ChemBase编号: 335400
• 分子式: C19H33N7O3
• 平均质量: 407.51042
• 单一同位素质量: 407.26448795
• SMILES: c1(n(nnn1)CCCC(=O)N1CCN(C(=O)OCC)CC1)CN1CCC(CC1)C
• Canonical SMILES: CCOC(=O)N1CCN(CC1)C(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C19H33N7O3/c1-3-29-19(28)25-13-11-24(12-14-25)18(27)5-4-8-26-17(20-21-22-26)15-23-9-6-16(2)7-10-23/h16H,3-15H2,1-2H3
• InChIKey: YISSVYQJFUYIIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanoyl)piperazine-1-carboxylate
• IUPAC传统名: ethyl 4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1,2,3,4-tetrazol-1-yl}butanoyl)piperazine-1-carboxylate
• 别名: ethyl 4-(4-{5-[(4-methyl-1-piperidinyl)methyl]-1H-tetrazol-1-yl}butanoyl)-1-piperazinecarboxylate

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.2370603
• LogD (pH = 7.4): 0.0738079
• Log P: 0.19883993
• 摩尔折射率: 121.943 cm^3
• 极化性: 41.793972 Å^3
• 极化表面积: 96.69 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: 8
• 质子供体: 0
• Log P: 2.08
• LOG S: -2.09
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6