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

• ChemBase编号: 656086
• 分子式: C18H31N7O2
• 平均质量: 377.48444
• 单一同位素质量: 377.25392327
• SMILES: c1(n(nnn1)CCCC(=O)N1C(C(=O)NCC1)(C)C)CN1CCC(CC1)C
• Canonical SMILES: CC1CCN(CC1)Cc1nnnn1CCCC(=O)N1CCNC(=O)C1(C)C
• InChI: InChI=1S/C18H31N7O2/c1-14-6-10-23(11-7-14)13-15-20-21-22-25(15)9-4-5-16(26)24-12-8-19-17(27)18(24,2)3/h14H,4-13H2,1-3H3,(H,19,27)
• InChIKey: PQIPVAUPEHLLDO-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 13.594583
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.5624514
• LogD (pH = 7.4): -0.2515834
• Log P: -0.12655114
• 摩尔折射率: 115.2912 cm^3
• 极化性: 39.235104 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 1
• Log P: 1.78
• LOG S: -1.1
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 6