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

• ChemBase编号: 669801
• 分子式: C21H36N6O3
• 平均质量: 420.54894
• 单一同位素质量: 420.28488904
• SMILES: c1(n(nnn1)CCCC(=O)N1C(CC(=O)OCC)CCCC1)CN1CCC(CC1)C
• Canonical SMILES: CCOC(=O)CC1CCCCN1C(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C21H36N6O3/c1-3-30-21(29)15-18-7-4-5-11-26(18)20(28)8-6-12-27-19(22-23-24-27)16-25-13-9-17(2)10-14-25/h17-18H,3-16H2,1-2H3
• InChIKey: PJPVGRZMLCHTOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.1593422
• LogD (pH = 7.4): 1.1515261
• Log P: 1.2765582
• 摩尔折射率: 127.3634 cm^3
• 极化性: 44.30715 Å^3
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 2.78
• LOG S: -3.04
• 极化表面积: 93.45 Å^2
• 可自由旋转的化学键: 8