2-methoxy-1-(4-{4-[3-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 790495
• 分子式: C22H32N2O5
• 平均质量: 404.49988
• 单一同位素质量: 404.23112213
• SMILES: N1(C(=O)c2ccc(OC3CCN(C(=O)COC)CC3)cc2)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)COC
• InChI: InChI=1S/C22H32N2O5/c1-27-15-17-4-3-11-24(14-17)22(26)18-5-7-19(8-6-18)29-20-9-12-23(13-10-20)21(25)16-28-2/h5-8,17,20H,3-4,9-16H2,1-2H3
• InChIKey: HUCDPBFYSHIMFQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{4-[3-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{4-[3-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-3-(methoxymethyl)piperidine

理论计算性质

JChem

• Acid pKa: 19.83546
• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.65648925
• LogD (pH = 7.4): 0.6564895
• Log P: 0.6564895
• 摩尔折射率: 110.7634 cm^3
• 极化性: 42.62641 Å^3
• 极化表面积: 68.31 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: 5
• 质子供体: 0
• Log P: 0.11
• LOG S: -1.92
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5