3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]piperidine-1-carboxamide

• ChemBase编号: 751844
• 分子式: C19H26N4O4
• 平均质量: 374.43414
• 单一同位素质量: 374.19540533
• SMILES: C(=O)(c1c(OC)cccc1)N1CCN(C(=O)C2CN(C(=O)N)CCC2)CC1
• Canonical SMILES: COc1ccccc1C(=O)N1CCN(CC1)C(=O)C1CCCN(C1)C(=O)N
• InChI: InChI=1S/C19H26N4O4/c1-27-16-7-3-2-6-15(16)18(25)22-11-9-21(10-12-22)17(24)14-5-4-8-23(13-14)19(20)26/h2-3,6-7,14H,4-5,8-13H2,1H3,(H2,20,26)
• InChIKey: WAERPRFICRWTPM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• IUPAC传统名: 3-[4-(2-methoxybenzoyl)piperazine-1-carbonyl]piperidine-1-carboxamide
• 别名: 3-{[4-(2-methoxybenzoyl)-1-piperazinyl]carbonyl}-1-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.863228
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.27653742
• LogD (pH = 7.4): -0.27653703
• Log P: -0.27653703
• 摩尔折射率: 100.2345 cm^3
• 极化性: 38.09707 Å^3
• 极化表面积: 96.18 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: 1
• Log P: -1.19
• LOG S: -2.22
• 极化表面积: 96.18 Å^2
• 可自由旋转的化学键: 3