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

• ChemBase编号: 407711
• 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)C(COC)CCCC1
• Canonical SMILES: COCC1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)COC
• InChI: InChI=1S/C22H32N2O5/c1-27-15-18-5-3-4-12-24(18)22(26)17-6-8-19(9-7-17)29-20-10-13-23(14-11-20)21(25)16-28-2/h6-9,18,20H,3-5,10-16H2,1-2H3
• InChIKey: PTCFCLQWUQJDMK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{4-[2-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{4-[2-(methoxymethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-2-(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): 1.0563034
• LogD (pH = 7.4): 1.0563036
• Log P: 1.0563036
• 摩尔折射率: 110.4244 cm^3
• 极化性: 42.626366 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: 1.18
• LOG S: -2.07
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5