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

• ChemBase编号: 792088
• 分子式: C20H28N2O4
• 平均质量: 360.44732
• 单一同位素质量: 360.20490739
• SMILES: C(=O)(N1CCC(c2cc(O)ccc2)CC1)C1CCN(C(=O)COC)CC1
• Canonical SMILES: COCC(=O)N1CCC(CC1)C(=O)N1CCC(CC1)c1cccc(c1)O
• InChI: InChI=1S/C20H28N2O4/c1-26-14-19(24)21-9-7-16(8-10-21)20(25)22-11-5-15(6-12-22)17-3-2-4-18(23)13-17/h2-4,13,15-16,23H,5-12,14H2,1H3
• InChIKey: JTAOZAIIHGMFTP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 9.454668
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.92403764
• LogD (pH = 7.4): 0.9202962
• Log P: 0.92408633
• 摩尔折射率: 99.4767 cm^3
• 极化性: 38.381863 Å^3
• 极化表面积: 70.08 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: 1
• Log P: 1.38
• LOG S: -2.43
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4