1-(3,5-dimethylphenyl)-4-{3-[5-(morpholin-4-ylmethyl)-1H-1,2,3,4-tetrazol-1-yl]propanoyl}piperazin-2-one

• ChemBase编号: 449127
• 分子式: C21H29N7O3
• 平均质量: 427.50006
• 单一同位素质量: 427.23318782
• SMILES: c1(n(nnn1)CCC(=O)N1CC(=O)N(c2cc(cc(c2)C)C)CC1)CN1CCOCC1
• Canonical SMILES: Cc1cc(C)cc(c1)N1CCN(CC1=O)C(=O)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C21H29N7O3/c1-16-11-17(2)13-18(12-16)27-6-5-26(15-21(27)30)20(29)3-4-28-19(22-23-24-28)14-25-7-9-31-10-8-25/h11-13H,3-10,14-15H2,1-2H3
• InChIKey: UUSNWIZZVTUPAU-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.302312
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): 0.08420638
• LogD (pH = 7.4): 0.13515928
• Log P: 0.13584915
• 摩尔折射率: 128.4696 cm^3
• 极化性: 43.837315 Å^3
• 极化表面积: 96.69 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: 8
• 质子供体: 0
• Log P: 2.34
• LOG S: -0.97
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6