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

• ChemBase编号: 563801
• 分子式: C21H33N3O
• 平均质量: 343.50622
• 单一同位素质量: 343.26236269
• SMILES: N1(C(=O)CCN2CCN(CCc3ccccc3)CC2)CC(CCC1)C
• Canonical SMILES: CC1CCCN(C1)C(=O)CCN1CCN(CC1)CCc1ccccc1
• InChI: InChI=1S/C21H33N3O/c1-19-6-5-11-24(18-19)21(25)10-13-23-16-14-22(15-17-23)12-9-20-7-3-2-4-8-20/h2-4,7-8,19H,5-6,9-18H2,1H3
• InChIKey: ZVSSRSZOXOAKDI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-methylpiperidin-1-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
• IUPAC传统名: 1-(3-methylpiperidin-1-yl)-3-[4-(2-phenylethyl)piperazin-1-yl]propan-1-one
• 别名: 1-[3-(3-methylpiperidin-1-yl)-3-oxopropyl]-4-(2-phenylethyl)piperazine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.39505178
• LogD (pH = 7.4): 1.3165166
• Log P: 2.621168
• 摩尔折射率: 104.419 cm^3
• 极化性: 40.699413 Å^3
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 2.48
• LOG S: -3.82
• 极化表面积: 26.79 Å^2
• 可自由旋转的化学键: 6