1-methyl-2-phenyl-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperazine

• ChemBase编号: 676046
• 分子式: C20H33N3
• 平均质量: 315.49612
• 单一同位素质量: 315.26744807
• SMILES: N1(C(CN(CC2CCN(CC2)C(C)C)CC1)c1ccccc1)C
• Canonical SMILES: CN1CCN(CC1c1ccccc1)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C20H33N3/c1-17(2)23-11-9-18(10-12-23)15-22-14-13-21(3)20(16-22)19-7-5-4-6-8-19/h4-8,17-18,20H,9-16H2,1-3H3
• InChIKey: XNISGSDFTCOCND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-2-phenyl-4-{[1-(propan-2-yl)piperidin-4-yl]methyl}piperazine
• IUPAC传统名: 4-[(1-isopropylpiperidin-4-yl)methyl]-1-methyl-2-phenylpiperazine
• 别名: 4-[(1-isopropylpiperidin-4-yl)methyl]-1-methyl-2-phenylpiperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -3.4577281
• LogD (pH = 7.4): -0.7659307
• Log P: 3.082319
• 摩尔折射率: 99.7575 cm^3
• 极化性: 39.302322 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: 3
• 质子供体: 0
• Log P: 2.72
• LOG S: -2.82
• 极化表面积: 9.72 Å^2
• 可自由旋转的化学键: 4