1-(1-cyclooctylpiperidin-3-yl)-4-phenylpiperazine

• ChemBase编号: 316221
• 分子式: C23H37N3
• 平均质量: 355.55998
• 单一同位素质量: 355.2987482
• SMILES: N1(CC(N2CCN(CC2)c2ccccc2)CCC1)C1CCCCCCC1
• Canonical SMILES: C1CCCCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C23H37N3/c1-2-5-12-22(13-6-3-1)26-15-9-14-23(20-26)25-18-16-24(17-19-25)21-10-7-4-8-11-21/h4,7-8,10-11,22-23H,1-3,5-6,9,12-20H2
• InChIKey: CLGUQJFATLHUNH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclooctylpiperidin-3-yl)-4-phenylpiperazine
• IUPAC传统名: 1-(1-cyclooctylpiperidin-3-yl)-4-phenylpiperazine
• 别名: 1-(1-cyclooctyl-3-piperidinyl)-4-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.40306
• LogD (pH = 7.4): 2.063897
• Log P: 5.101026
• 摩尔折射率: 111.9832 cm^3
• 极化性: 43.70225 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 4.55
• LOG S: -3.57
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3