1-ethyl-4-{1-[3-(3-methylphenyl)phenyl]piperidin-4-yl}piperazine

• ChemBase编号: 569923
• 分子式: C24H33N3
• 平均质量: 363.53892
• 单一同位素质量: 363.26744807
• SMILES: N1(c2cc(c3cc(ccc3)C)ccc2)CCC(N2CCN(CC2)CC)CC1
• Canonical SMILES: CCN1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1cccc(c1)C
• InChI: InChI=1S/C24H33N3/c1-3-25-14-16-27(17-15-25)23-10-12-26(13-11-23)24-9-5-8-22(19-24)21-7-4-6-20(2)18-21/h4-9,18-19,23H,3,10-17H2,1-2H3
• InChIKey: FKVJTUXRWKTLPF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-ethyl-4-{1-[3-(3-methylphenyl)phenyl]piperidin-4-yl}piperazine
• IUPAC传统名: 1-ethyl-4-{1-[3-(3-methylphenyl)phenyl]piperidin-4-yl}piperazine
• 别名: 1-ethyl-4-[1-(3'-methyl-3-biphenylyl)-4-piperidinyl]piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.2565243
• LogD (pH = 7.4): 2.9086635
• Log P: 4.47267
• 摩尔折射率: 116.9138 cm^3
• 极化性: 46.183353 Å^3
• 极化表面积: 9.72 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: 4.24
• LOG S: -4.46
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4