1-(4-{4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one

• ChemBase编号: 542893
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)CCOC)CC3)cc2)C(CCO)CCCC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1CCO
• InChI: InChI=1S/C23H34N2O5/c1-29-17-12-22(27)24-14-9-21(10-15-24)30-20-7-5-18(6-8-20)23(28)25-13-3-2-4-19(25)11-16-26/h5-8,19,21,26H,2-4,9-17H2,1H3
• InChIKey: LBRKZRZAAUEENG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one
• IUPAC传统名: 1-(4-{4-[2-(2-hydroxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)-3-methoxypropan-1-one
• 别名: 2-[1-(4-{[1-(3-methoxypropanoyl)-4-piperidinyl]oxy}benzoyl)-2-piperidinyl]ethanol

理论计算性质

JChem

• Acid pKa: 15.923279
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.7101492
• LogD (pH = 7.4): 0.7101496
• Log P: 0.7101496
• 摩尔折射率: 115.238 cm^3
• 极化性: 44.39116 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 0.94
• LOG S: -3.5
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 7