(3S)-4-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,3-dimethylpiperazin-2-one

• ChemBase编号: 393456
• 分子式: C23H31N3O5
• 平均质量: 429.50934
• 单一同位素质量: 429.22637111
• SMILES: N1(C(=O)c2c(OC3CCN(C(=O)C4CC4)CC3)ccc(c2)OC)[C@H](C(=O)N(CC1)C)C
• Canonical SMILES: COc1ccc(c(c1)C(=O)N1CCN(C(=O)[C@@H]1C)C)OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C23H31N3O5/c1-15-21(27)24(2)12-13-26(15)23(29)19-14-18(30-3)6-7-20(19)31-17-8-10-25(11-9-17)22(28)16-4-5-16/h6-7,14-17H,4-5,8-13H2,1-3H3/t15-/m0/s1
• InChIKey: WKHJIHLPAZIJEY-HNNXBMFYSA-N

名称和登记号

名称

• IUPAC标准名: (3S)-4-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,3-dimethylpiperazin-2-one
• IUPAC传统名: (3S)-4-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-1,3-dimethylpiperazin-2-one
• 别名: (3S*)-4-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-1,3-dimethyl-2-piperazinone

理论计算性质

JChem

• Acid pKa: 19.664175
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.50502425
• LogD (pH = 7.4): 0.5050245
• Log P: 0.50502455
• 摩尔折射率: 115.2028 cm^3
• 极化性: 44.266197 Å^3
• 极化表面积: 79.39 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: 0.88
• LOG S: -1.82
• 极化表面积: 79.39 Å^2
• 可自由旋转的化学键: 4