4-{2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-1-(3-methoxyphenyl)piperazin-2-one

• ChemBase编号: 327066
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: N1(C(=O)CN(C(=O)CN2CC(CC2)N(C)C)CC1)c1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)N1CCN(CC1=O)C(=O)CN1CCC(C1)N(C)C
• InChI: InChI=1S/C19H28N4O3/c1-20(2)16-7-8-21(12-16)13-18(24)22-9-10-23(19(25)14-22)15-5-4-6-17(11-15)26-3/h4-6,11,16H,7-10,12-14H2,1-3H3
• InChIKey: DJJWMWIQMLJDKX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-1-(3-methoxyphenyl)piperazin-2-one
• IUPAC传统名: 4-{2-[3-(dimethylamino)pyrrolidin-1-yl]acetyl}-1-(3-methoxyphenyl)piperazin-2-one
• 别名: 4-{[3-(dimethylamino)-1-pyrrolidinyl]acetyl}-1-(3-methoxyphenyl)-2-piperazinone

理论计算性质

JChem

• Acid pKa: 15.296386
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): -3.5637174
• LogD (pH = 7.4): -2.0470386
• Log P: -0.27743626
• 摩尔折射率: 100.246 cm^3
• 极化性: 38.952152 Å^3
• 极化表面积: 56.33 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: 5
• 质子供体: 0
• Log P: 0.76
• LOG S: -2.48
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 5