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

• ChemBase编号: 393664
• 分子式: C22H35N3
• 平均质量: 341.5334
• 单一同位素质量: 341.28309814
• SMILES: N1(CC(N2CCN(CC2)c2ccccc2)CCC1)C1CCCCCC1
• Canonical SMILES: C1CCCC(CC1)N1CCCC(C1)N1CCN(CC1)c1ccccc1
• InChI: InChI=1S/C22H35N3/c1-2-5-12-21(11-4-1)25-14-8-13-22(19-25)24-17-15-23(16-18-24)20-9-6-3-7-10-20/h3,6-7,9-10,21-22H,1-2,4-5,8,11-19H2
• InChIKey: GRCXRDVCGRKLAD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-cycloheptylpiperidin-3-yl)-4-phenylpiperazine
• IUPAC传统名: 1-(1-cycloheptylpiperidin-3-yl)-4-phenylpiperazine
• 别名: 1-(1-cycloheptyl-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): 0.96589535
• LogD (pH = 7.4): 1.6455395
• Log P: 4.6564574
• 摩尔折射率: 107.3822 cm^3
• 极化性: 41.855785 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: 4.0
• LOG S: -3.33
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 3