1-(3-{4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-2-methoxyethan-1-one

• ChemBase编号: 572993
• 分子式: C20H29N3O4
• 平均质量: 375.46196
• 单一同位素质量: 375.21580642
• SMILES: C(=O)(C1CN(C(=O)COC)CCC1)N1CCN(Cc2cc(O)ccc2)CC1
• Canonical SMILES: COCC(=O)N1CCCC(C1)C(=O)N1CCN(CC1)Cc1cccc(c1)O
• InChI: InChI=1S/C20H29N3O4/c1-27-15-19(25)23-7-3-5-17(14-23)20(26)22-10-8-21(9-11-22)13-16-4-2-6-18(24)12-16/h2,4,6,12,17,24H,3,5,7-11,13-15H2,1H3
• InChIKey: LWYDNSJNSZYPNU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-2-methoxyethan-1-one
• IUPAC传统名: 1-(3-{4-[(3-hydroxyphenyl)methyl]piperazine-1-carbonyl}piperidin-1-yl)-2-methoxyethanone
• 别名: 3-[(4-{[1-(methoxyacetyl)piperidin-3-yl]carbonyl}piperazin-1-yl)methyl]phenol

理论计算性质

JChem

• Acid pKa: 9.416668
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.54226035
• LogD (pH = 7.4): 0.33751726
• Log P: 0.38039726
• 摩尔折射率: 103.1998 cm^3
• 极化性: 39.909286 Å^3
• 极化表面积: 73.32 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: 1
• Log P: 0.31
• LOG S: -2.93
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5