1-cyclopentyl-4-(4-{5-[(4-methylpiperidin-1-yl)methyl]-1H-1,2,3,4-tetrazol-1-yl}butanoyl)piperazin-2-one

• ChemBase编号: 363368
• 分子式: C21H35N7O2
• 平均质量: 417.5483
• 单一同位素质量: 417.2852234
• SMILES: c1(n(nnn1)CCCC(=O)N1CC(=O)N(CC1)C1CCCC1)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCN(C(=O)C1)C1CCCC1
• InChI: InChI=1S/C21H35N7O2/c1-17-8-11-25(12-9-17)15-19-22-23-24-28(19)10-4-7-20(29)26-13-14-27(21(30)16-26)18-5-2-3-6-18/h17-18H,2-16H2,1H3
• InChIKey: BUKRZOIZHXUMRG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.430437
• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -0.9856035
• LogD (pH = 7.4): 0.32526463
• Log P: 0.45029667
• 摩尔折射率: 127.3939 cm^3
• 极化性: 44.018757 Å^3
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 2.66
• LOG S: -1.37
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7