3-(1-methylpiperidin-2-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one

• ChemBase编号: 866147
• 分子式: C21H33N3O2
• 平均质量: 359.50562
• 单一同位素质量: 359.25727731
• SMILES: N1(C(=O)CCC2N(C)CCCC2)CCN(CC1)CCOc1ccccc1
• Canonical SMILES: CN1CCCCC1CCC(=O)N1CCN(CC1)CCOc1ccccc1
• InChI: InChI=1S/C21H33N3O2/c1-22-12-6-5-7-19(22)10-11-21(25)24-15-13-23(14-16-24)17-18-26-20-8-3-2-4-9-20/h2-4,8-9,19H,5-7,10-18H2,1H3
• InChIKey: OLBGDJVWYILWSX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1-methylpiperidin-2-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 3-(1-methylpiperidin-2-yl)-1-[4-(2-phenoxyethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(1-methyl-2-piperidinyl)propanoyl]-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): -2.3778815
• LogD (pH = 7.4): 0.15931915
• Log P: 2.2355387
• 摩尔折射率: 105.5572 cm^3
• 极化性: 41.437733 Å^3
• 极化表面积: 36.02 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: 2.79
• LOG S: -4.2
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 7