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

• ChemBase编号: 438359
• 分子式: C20H34N6O3
• 平均质量: 406.52236
• 单一同位素质量: 406.26923898
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(C(=O)OCC)CCC1)CN1CCC(CC1)C
• Canonical SMILES: CCOC(=O)C1CCCN(C1)C(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C20H34N6O3/c1-3-29-20(28)17-6-4-10-25(14-17)19(27)7-5-11-26-18(21-22-23-26)15-24-12-8-16(2)9-13-24/h16-17H,3-15H2,1-2H3
• InChIKey: UEUQXYAKOXMMAQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.55545324
• LogD (pH = 7.4): 0.755415
• Log P: 0.88044703
• 摩尔折射率: 122.9951 cm^3
• 极化性: 42.47316 Å^3
• 极化表面积: 93.45 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: 8
• 质子供体: 0
• Log P: 2.16
• LOG S: -2.59
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 7