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

• ChemBase编号: 342852
• 分子式: C21H33N3
• 平均质量: 327.50682
• 单一同位素质量: 327.26744807
• SMILES: N1(CC(N2CCN(CC2)c2ccccc2)CCC1)C1CCCCC1
• Canonical SMILES: C1CCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C21H33N3/c1-3-8-19(9-4-1)22-14-16-23(17-15-22)21-12-7-13-24(18-21)20-10-5-2-6-11-20/h1,3-4,8-9,20-21H,2,5-7,10-18H2
• InChIKey: YVCBPWXTVRNUHL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cyclohexylpiperidin-3-yl)-4-phenylpiperazine
• IUPAC传统名: 1-(1-cyclohexylpiperidin-3-yl)-4-phenylpiperazine
• 别名: 1-(1-cyclohexyl-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): 0.53373396
• LogD (pH = 7.4): 1.358121
• Log P: 4.211889
• 摩尔折射率: 102.7812 cm^3
• 极化性: 40.00937 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: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.44
• LOG S: -3.11
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3