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

• ChemBase编号: 348857
• 分子式: C20H31N3O2
• 平均质量: 345.47904
• 单一同位素质量: 345.24162725
• SMILES: N1(C(=O)CCN2CC(CCC2)C)CCN(c2ccc(cc2)OC)CC1
• Canonical SMILES: COc1ccc(cc1)N1CCN(CC1)C(=O)CCN1CCCC(C1)C
• InChI: InChI=1S/C20H31N3O2/c1-17-4-3-10-21(16-17)11-9-20(24)23-14-12-22(13-15-23)18-5-7-19(25-2)8-6-18/h5-8,17H,3-4,9-16H2,1-2H3
• InChIKey: KROGFBCKNGULDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 1-(4-methoxyphenyl)-4-[3-(3-methyl-1-piperidinyl)propanoyl]piperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.0815787
• LogD (pH = 7.4): 0.13070123
• Log P: 2.3414824
• 摩尔折射率: 102.0131 cm^3
• 极化性: 39.20246 Å^3
• 极化表面积: 36.02 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: 3
• 质子供体: 0
• Log P: 2.69
• LOG S: -2.24
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 4