1-(4-methoxybenzoyl)-4-(1-methylpiperidine-2-carbonyl)piperazine

• ChemBase编号: 701848
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: C(=O)(N1CCN(C(=O)c2ccc(cc2)OC)CC1)C1N(C)CCCC1
• Canonical SMILES: COc1ccc(cc1)C(=O)N1CCN(CC1)C(=O)C1CCCCN1C
• InChI: InChI=1S/C19H27N3O3/c1-20-10-4-3-5-17(20)19(24)22-13-11-21(12-14-22)18(23)15-6-8-16(25-2)9-7-15/h6-9,17H,3-5,10-14H2,1-2H3
• InChIKey: PAXQPJDFCGKSJJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-methoxybenzoyl)-4-(1-methylpiperidine-2-carbonyl)piperazine
• IUPAC传统名: 1-(4-methoxybenzoyl)-4-(1-methylpiperidine-2-carbonyl)piperazine
• 别名: 1-(4-methoxybenzoyl)-4-[(1-methyl-2-piperidinyl)carbonyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.2617277
• LogD (pH = 7.4): 0.49375767
• Log P: 1.1414018
• 摩尔折射率: 97.0306 cm^3
• 极化性: 37.22016 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: 0.93
• LOG S: -2.51
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 3