2-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1-methylazepane

• ChemBase编号: 441201
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)C2N(C)CCCCC2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)C1CCCCCN1C
• InChI: InChI=1S/C20H29N3O3/c1-21-11-7-3-4-9-17(21)20(25)23-14-12-22(13-15-23)19(24)16-8-5-6-10-18(16)26-2/h5-6,8,10,17H,3-4,7,9,11-15H2,1-2H3
• InChIKey: QBRPTHYCAVMTAY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1-methylazepane
• IUPAC传统名: 2-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]-1-methylazepane
• 别名: 2-{[4-(2-methoxybenzoyl)-1-piperazinyl]carbonyl}-1-methylazepane

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2239485
• LogD (pH = 7.4): 0.53864586
• Log P: 1.5859705
• 摩尔折射率: 101.6316 cm^3
• 极化性: 39.061447 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.25
• LOG S: -2.89
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3