4-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}-1-phenylpiperazin-2-one

• ChemBase编号: 860815
• 分子式: C18H23N7O3
• 平均质量: 385.42032
• 单一同位素质量: 385.18623763
• SMILES: n1(c(nnn1)CN1CCOCC1)CC(=O)N1CC(=O)N(CC1)c1ccccc1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)c1ccccc1)Cn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H23N7O3/c26-17(14-25-16(19-20-21-25)12-22-8-10-28-11-9-22)23-6-7-24(18(27)13-23)15-4-2-1-3-5-15/h1-5H,6-14H2
• InChIKey: YFLTUMRJNRZYMN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]acetyl}-1-phenylpiperazin-2-one
• IUPAC传统名: 4-{2-[5-(morpholin-4-ylmethyl)-1,2,3,4-tetrazol-1-yl]acetyl}-1-phenylpiperazin-2-one
• 别名: 4-{[5-(4-morpholinylmethyl)-1H-tetrazol-1-yl]acetyl}-1-phenyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.300944
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.1429548
• LogD (pH = 7.4): -1.1281978
• Log P: -1.1280063
• 摩尔折射率: 113.6878 cm^3
• 极化性: 38.490807 Å^3
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 8
• 质子供体: 0
• Log P: 1.27
• LOG S: 0.6
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 5