1-[2-methyl-2-(piperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine

• ChemBase编号: 702076
• 分子式: C21H35N3O
• 平均质量: 345.5221
• 单一同位素质量: 345.27801276
• SMILES: N1(C(CN2CCN(CC2)CCOc2ccccc2)(C)C)CCCCC1
• Canonical SMILES: CC(N1CCCCC1)(CN1CCN(CC1)CCOc1ccccc1)C
• InChI: InChI=1S/C21H35N3O/c1-21(2,24-11-7-4-8-12-24)19-23-15-13-22(14-16-23)17-18-25-20-9-5-3-6-10-20/h3,5-6,9-10H,4,7-8,11-19H2,1-2H3
• InChIKey: PEUYNGRYZGNJGT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[2-methyl-2-(piperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine
• IUPAC传统名: 1-[2-methyl-2-(piperidin-1-yl)propyl]-4-(2-phenoxyethyl)piperazine
• 别名: 1-[2-methyl-2-(1-piperidinyl)propyl]-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): -2.0136318
• LogD (pH = 7.4): 0.42978793
• Log P: 3.247501
• 摩尔折射率: 105.8085 cm^3
• 极化性: 41.78978 Å^3
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.32
• LOG S: -3.55
• 极化表面积: 18.95 Å^2
• 可自由旋转的化学键: 7