3-hydroxy-1-(2-methoxyethyl)-3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)piperidin-2-one

• ChemBase编号: 476743
• 分子式: C18H31N5O3
• 平均质量: 365.47044
• 单一同位素质量: 365.24268988
• SMILES: C1(C(=O)N(CCC1)CCOC)(CN1CCN(Cc2n(ccn2)C)CC1)O
• Canonical SMILES: COCCN1CCCC(C1=O)(O)CN1CCN(CC1)Cc1nccn1C
• InChI: InChI=1S/C18H31N5O3/c1-20-7-5-19-16(20)14-21-8-10-22(11-9-21)15-18(25)4-3-6-23(17(18)24)12-13-26-2/h5,7,25H,3-4,6,8-15H2,1-2H3
• InChIKey: IDRFEAHWOHTKOF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-hydroxy-1-(2-methoxyethyl)-3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)piperidin-2-one
• IUPAC传统名: 3-hydroxy-1-(2-methoxyethyl)-3-({4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl}methyl)piperidin-2-one
• 别名: 3-hydroxy-1-(2-methoxyethyl)-3-({4-[(1-methyl-1H-imidazol-2-yl)methyl]piperazin-1-yl}methyl)piperidin-2-one

理论计算性质

JChem

• Acid pKa: 12.442305
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.024533
• LogD (pH = 7.4): -1.8489923
• Log P: -0.98483837
• 摩尔折射率: 100.1163 cm^3
• 极化性: 38.82618 Å^3
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.17
• LOG S: -2.18
• 极化表面积: 74.07 Å^2
• 可自由旋转的化学键: 7