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

• ChemBase编号: 343084
• 分子式: C18H29N7O3
• 平均质量: 391.46796
• 单一同位素质量: 391.23318782
• SMILES: c1(n(nnn1)CCC(=O)N1CC(=O)N(CC1)C1CCCC1)CN1CCOCC1
• Canonical SMILES: O=C(N1CCN(C(=O)C1)C1CCCC1)CCn1nnnc1CN1CCOCC1
• InChI: InChI=1S/C18H29N7O3/c26-17(23-7-8-24(18(27)14-23)15-3-1-2-4-15)5-6-25-16(19-20-21-25)13-22-9-11-28-12-10-22/h15H,1-14H2
• InChIKey: GFOUMESVDBKMLQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.430399
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.245893
• LogD (pH = 7.4): -1.1949401
• Log P: -1.1942502
• 摩尔折射率: 115.0228 cm^3
• 极化性: 39.25054 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: 0.74
• LOG S: 0.88
• 极化表面积: 96.69 Å^2
• 可自由旋转的化学键: 6