1-methyl-4-(4-{[3-(2-methylpropoxy)phenyl]methyl}piperazine-2-carbonyl)piperazine

• ChemBase编号: 367916
• 分子式: C21H34N4O2
• 平均质量: 374.52026
• 单一同位素质量: 374.26817635
• SMILES: C1(C(=O)N2CCN(CC2)C)NCCN(C1)Cc1cc(OCC(C)C)ccc1
• Canonical SMILES: CC(COc1cccc(c1)CN1CCNC(C1)C(=O)N1CCN(CC1)C)C
• InChI: InChI=1S/C21H34N4O2/c1-17(2)16-27-19-6-4-5-18(13-19)14-24-8-7-22-20(15-24)21(26)25-11-9-23(3)10-12-25/h4-6,13,17,20,22H,7-12,14-16H2,1-3H3
• InChIKey: GNISQPDATJKPLA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methyl-4-(4-{[3-(2-methylpropoxy)phenyl]methyl}piperazine-2-carbonyl)piperazine
• IUPAC传统名: 1-methyl-4-(4-{[3-(2-methylpropoxy)phenyl]methyl}piperazine-2-carbonyl)piperazine
• 别名: 1-(3-isobutoxybenzyl)-3-[(4-methyl-1-piperazinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.3572807
• LogD (pH = 7.4): 0.6319988
• Log P: 1.6428149
• 摩尔折射率: 109.0591 cm^3
• 极化性: 42.958427 Å^3
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.35
• LOG S: -3.94
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 6