2-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-1-methylazepane

• ChemBase编号: 414704
• 分子式: C21H33N3O3
• 平均质量: 375.50502
• 单一同位素质量: 375.25219193
• SMILES: C(=O)(N1CCN(Cc2c(ccc(c2)OC)OC)CC1)C1N(C)CCCCC1
• Canonical SMILES: COc1ccc(c(c1)CN1CCN(CC1)C(=O)C1CCCCCN1C)OC
• InChI: InChI=1S/C21H33N3O3/c1-22-10-6-4-5-7-19(22)21(25)24-13-11-23(12-14-24)16-17-15-18(26-2)8-9-20(17)27-3/h8-9,15,19H,4-7,10-14,16H2,1-3H3
• InChIKey: SORKYMKWYZUJNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-1-methylazepane
• IUPAC传统名: 2-{4-[(2,5-dimethoxyphenyl)methyl]piperazine-1-carbonyl}-1-methylazepane
• 别名: 2-{[4-(2,5-dimethoxybenzyl)-1-piperazinyl]carbonyl}-1-methylazepane

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -1.2416118
• LogD (pH = 7.4): 1.0117825
• Log P: 2.0717034
• 摩尔折射率: 107.7657 cm^3
• 极化性: 42.102917 Å^3
• 极化表面积: 45.25 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: 5
• 质子供体: 0
• Log P: 2.28
• LOG S: -3.88
• 极化表面积: 45.25 Å^2
• 可自由旋转的化学键: 5