4-{3-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]butyl}phenol

• ChemBase编号: 704563
• 分子式: C28H37N3O2
• 平均质量: 447.61228
• 单一同位素质量: 447.28857744
• SMILES: C1(C2(C1)CCN(CC2)C(CCc1ccc(cc1)O)C)C(=O)N1CCN(CC1)c1ccccc1
• Canonical SMILES: Oc1ccc(cc1)CCC(N1CCC2(CC1)CC2C(=O)N1CCN(CC1)c1ccccc1)C
• InChI: InChI=1S/C28H37N3O2/c1-22(7-8-23-9-11-25(32)12-10-23)29-15-13-28(14-16-29)21-26(28)27(33)31-19-17-30(18-20-31)24-5-3-2-4-6-24/h2-6,9-12,22,26,32H,7-8,13-21H2,1H3
• InChIKey: XGANWPVBDRBNTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{3-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]butyl}phenol
• IUPAC传统名: 4-{3-[1-(4-phenylpiperazine-1-carbonyl)-6-azaspiro[2.5]octan-6-yl]butyl}phenol
• 别名: 4-(3-{1-[(4-phenyl-1-piperazinyl)carbonyl]-6-azaspiro[2.5]oct-6-yl}butyl)phenol

理论计算性质

JChem

• Acid pKa: 10.381868
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.9304579
• LogD (pH = 7.4): 2.1629426
• Log P: 4.01823
• 摩尔折射率: 134.124 cm^3
• 极化性: 51.616608 Å^3
• 极化表面积: 47.02 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: 3
• 质子供体: 1
• Log P: 2.63
• LOG S: -4.77
• 极化表面积: 47.02 Å^2
• 可自由旋转的化学键: 6