1-{3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 753276
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C(=O)(C1CN(C(=O)C)CCC1)N1CCN(CC1)CCOc1ccccc1
• Canonical SMILES: O=C(C1CCCN(C1)C(=O)C)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-17(24)23-9-5-6-18(16-23)20(25)22-12-10-21(11-13-22)14-15-26-19-7-3-2-4-8-19/h2-4,7-8,18H,5-6,9-16H2,1H3
• InChIKey: QNHXTFQWCINYOE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 1-{3-[4-(2-phenoxyethyl)piperazine-1-carbonyl]piperidin-1-yl}ethanone
• 别名: 1-[(1-acetyl-3-piperidinyl)carbonyl]-4-(2-phenoxyethyl)piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -0.42556825
• LogD (pH = 7.4): 0.70236623
• Log P: 0.7776606
• 摩尔折射率: 100.7051 cm^3
• 极化性: 39.276905 Å^3
• 极化表面积: 53.09 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: 0
• Log P: 1.48
• LOG S: -3.08
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 5