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

• ChemBase编号: 683205
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C(=O)(N1CCN(C(=O)CCN2CC(CCC2)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)C(=O)N1CCN(CC1)C(=O)CCN1CCCC(C1)C
• InChI: InChI=1S/C21H31N3O3/c1-17-5-4-9-22(16-17)10-8-20(25)23-11-13-24(14-12-23)21(26)18-6-3-7-19(15-18)27-2/h3,6-7,15,17H,4-5,8-14,16H2,1-2H3
• InChIKey: HBICLSULDMUTCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• IUPAC传统名: 1-[4-(3-methoxybenzoyl)piperazin-1-yl]-3-(3-methylpiperidin-1-yl)propan-1-one
• 别名: 1-(3-methoxybenzoyl)-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): -1.8784088
• LogD (pH = 7.4): -0.6791812
• Log P: 1.5314311
• 摩尔折射率: 106.4563 cm^3
• 极化性: 40.898655 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: 3.11
• LOG S: -1.7
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4