4-(1-cyclopropanecarbonylpiperidin-4-yl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

• ChemBase编号: 505092
• 分子式: C21H29N3O3
• 平均质量: 371.47326
• 单一同位素质量: 371.2208918
• SMILES: C1(=O)N(c2cc(OC)ccc2)CCN(C1C)C1CCN(C(=O)C2CC2)CC1
• Canonical SMILES: COc1cccc(c1)N1CCN(C(C1=O)C)C1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C21H29N3O3/c1-15-20(25)24(18-4-3-5-19(14-18)27-2)13-12-23(15)17-8-10-22(11-9-17)21(26)16-6-7-16/h3-5,14-17H,6-13H2,1-2H3
• InChIKey: LPOZTGZRKUGYKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-(1-cyclopropanecarbonylpiperidin-4-yl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• IUPAC传统名: 4-(1-cyclopropanecarbonylpiperidin-4-yl)-1-(3-methoxyphenyl)-3-methylpiperazin-2-one
• 别名: 4-[1-(cyclopropylcarbonyl)piperidin-4-yl]-1-(3-methoxyphenyl)-3-methylpiperazin-2-one

理论计算性质

JChem

• Acid pKa: 18.557358
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.16435137
• LogD (pH = 7.4): 1.1836029
• Log P: 1.2395855
• 摩尔折射率: 103.5755 cm^3
• 极化性: 40.377113 Å^3
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 1.98
• LOG S: -3.6
• 极化表面积: 53.09 Å^2
• 可自由旋转的化学键: 4