1-(4-phenylpiperazine-1-carbonyl)-6-propyl-6-azaspiro[2.5]octane

• ChemBase编号: 657817
• 分子式: C21H31N3O
• 平均质量: 341.49034
• 单一同位素质量: 341.24671263
• SMILES: C1(C2(C1)CCN(CC2)CCC)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: CCCN1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H31N3O/c1-2-10-22-11-8-21(9-12-22)17-19(21)20(25)24-15-13-23(14-16-24)18-6-4-3-5-7-18/h3-7,19H,2,8-17H2,1H3
• InChIKey: VQHOOZJRDZYEHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-phenylpiperazine-1-carbonyl)-6-propyl-6-azaspiro[2.5]octane
• IUPAC传统名: 1-(4-phenylpiperazine-1-carbonyl)-6-propyl-6-azaspiro[2.5]octane
• 别名: 1-[(4-phenyl-1-piperazinyl)carbonyl]-6-propyl-6-azaspiro[2.5]octane

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.7225953
• LogD (pH = 7.4): 0.6260458
• Log P: 2.6446002
• 摩尔折射率: 103.0283 cm^3
• 极化性: 39.649548 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 1.57
• LOG S: -2.61
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 2