1-methyl-4-({1-[(4-phenylphenyl)methyl]piperidin-3-yl}methyl)piperazine

• ChemBase编号: 388922
• 分子式: C24H33N3
• 平均质量: 363.53892
• 单一同位素质量: 363.26744807
• SMILES: N1(CC(CN2CCN(CC2)C)CCC1)Cc1ccc(c2ccccc2)cc1
• Canonical SMILES: CN1CCN(CC1)CC1CCCN(C1)Cc1ccc(cc1)c1ccccc1
• InChI: InChI=1S/C24H33N3/c1-25-14-16-26(17-15-25)19-22-6-5-13-27(20-22)18-21-9-11-24(12-10-21)23-7-3-2-4-8-23/h2-4,7-12,22H,5-6,13-20H2,1H3
• InChIKey: OKQIMIKYEJQUTB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-({1-[(4-phenylphenyl)methyl]piperidin-3-yl}methyl)piperazine
• IUPAC传统名: 1-methyl-4-({1-[(4-phenylphenyl)methyl]piperidin-3-yl}methyl)piperazine
• 别名: 1-{[1-(biphenyl-4-ylmethyl)piperidin-3-yl]methyl}-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -1.9835697
• LogD (pH = 7.4): 0.952875
• Log P: 3.937951
• 摩尔折射率: 115.9573 cm^3
• 极化性: 46.674908 Å^3
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 3.41
• LOG S: -3.75
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 5