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

• ChemBase编号: 531220
• 分子式: C18H33N7O2
• 平均质量: 379.50032
• 单一同位素质量: 379.26957333
• SMILES: c1(n(nnn1)CCCC(=O)N1CCN(CC1)CCO)CN1CCC(CC1)C
• Canonical SMILES: OCCN1CCN(CC1)C(=O)CCCn1nnnc1CN1CCC(CC1)C
• InChI: InChI=1S/C18H33N7O2/c1-16-4-7-23(8-5-16)15-17-19-20-21-25(17)6-2-3-18(27)24-11-9-22(10-12-24)13-14-26/h16,26H,2-15H2,1H3
• InChIKey: UXIGKCYCWDHMSA-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.593097
• 质子受体: 7
• 质子供体: 1
• LogD (pH = 5.5): -3.5261607
• LogD (pH = 7.4): -0.93423086
• Log P: -0.69425553
• 摩尔折射率: 117.5919 cm^3
• 极化性: 40.155624 Å^3
• 极化表面积: 90.62 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: 1
• Log P: 0.72
• LOG S: -0.14
• 极化表面积: 90.62 Å^2
• 可自由旋转的化学键: 8