1-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one

• ChemBase编号: 337742
• 分子式: C22H31N7O2
• 平均质量: 425.52724
• 单一同位素质量: 425.25392327
• SMILES: n1nn(cn1)CCC(=O)N1CCC(CCC(=O)N2CCN(CC2)c2ccccc2)CC1
• Canonical SMILES: O=C(N1CCN(CC1)c1ccccc1)CCC1CCN(CC1)C(=O)CCn1cnnn1
• InChI: InChI=1S/C22H31N7O2/c30-21(28-16-14-26(15-17-28)20-4-2-1-3-5-20)7-6-19-8-11-27(12-9-19)22(31)10-13-29-18-23-24-25-29/h1-5,18-19H,6-17H2
• InChIKey: BAUNEVPGDXLCNA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}-3-(1H-1,2,3,4-tetrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{4-[3-oxo-3-(4-phenylpiperazin-1-yl)propyl]piperidin-1-yl}-3-(1,2,3,4-tetrazol-1-yl)propan-1-one
• 别名: 1-phenyl-4-(3-{1-[3-(1H-tetrazol-1-yl)propanoyl]-4-piperidinyl}propanoyl)piperazine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.7894003
• LogD (pH = 7.4): 0.79300123
• Log P: 0.79304737
• 摩尔折射率: 131.6564 cm^3
• 极化性: 44.74089 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: 6
• 质子供体: 0
• Log P: 0.19
• LOG S: -2.65
• 极化表面积: 87.46 Å^2
• 可自由旋转的化学键: 7