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

• ChemBase编号: 382535
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: C(=O)(C1CN(C(=O)N)CCC1)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)N)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C19H28N4O3/c20-19(25)23-8-4-5-16(15-23)18(24)22-11-9-21(10-12-22)13-14-26-17-6-2-1-3-7-17/h1-3,6-7,16H,4-5,8-15H2,(H2,20,25)
• InChIKey: WDVGOORWPDRFTM-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.820165
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.7591137
• LogD (pH = 7.4): 0.36882073
• Log P: 0.44411507
• 摩尔折射率: 99.3818 cm^3
• 极化性: 38.58168 Å^3
• 极化表面积: 79.11 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: 4
• 质子供体: 1
• Log P: 0.24
• LOG S: -3.34
• 极化表面积: 79.11 Å^2
• 可自由旋转的化学键: 5