1-(2-methoxyethyl)-4-[1-(3-phenylphenyl)piperidin-4-yl]piperazine

• ChemBase编号: 472563
• 分子式: C24H33N3O
• 平均质量: 379.53832
• 单一同位素质量: 379.26236269
• SMILES: N1(c2cc(c3ccccc3)ccc2)CCC(N2CCN(CC2)CCOC)CC1
• Canonical SMILES: COCCN1CCN(CC1)C1CCN(CC1)c1cccc(c1)c1ccccc1
• InChI: InChI=1S/C24H33N3O/c1-28-19-18-25-14-16-27(17-15-25)23-10-12-26(13-11-23)24-9-5-8-22(20-24)21-6-3-2-4-7-21/h2-9,20,23H,10-19H2,1H3
• InChIKey: HEKMHPDCFFZZIB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(2-methoxyethyl)-4-[1-(3-phenylphenyl)piperidin-4-yl]piperazine
• IUPAC传统名: 1-(2-methoxyethyl)-4-[1-(3-phenylphenyl)piperidin-4-yl]piperazine
• 别名: 1-(1-biphenyl-3-ylpiperidin-4-yl)-4-(2-methoxyethyl)piperazine

理论计算性质

Provided by Chembridge

• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 6
• 质子受体: 3
• 质子供体: 0
• Log P: 3.26
• LOG S: -3.74

JChem

• 可自由旋转的化学键: 6
• 里宾斯基五规则: true
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.50015837
• LogD (pH = 7.4): 2.2394423
• Log P: 3.5554652
• 摩尔折射率: 118.1675 cm^3
• 极化性: 46.89886 Å^3
• 极化表面积: 18.95 Å^2