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

• ChemBase编号: 345647
• 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)COC)CC3)cc2)C(CCOC)CCCC1
• Canonical SMILES: COCCC1CCCCN1C(=O)c1ccc(cc1)OC1CCN(CC1)C(=O)COC
• InChI: InChI=1S/C23H34N2O5/c1-28-16-12-19-5-3-4-13-25(19)23(27)18-6-8-20(9-7-18)30-21-10-14-24(15-11-21)22(26)17-29-2/h6-9,19,21H,3-5,10-17H2,1-2H3
• InChIKey: OYNLJCFDKREOGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-1-(4-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 2-methoxy-1-(4-{4-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 1-(4-{[1-(methoxyacetyl)-4-piperidinyl]oxy}benzoyl)-2-(2-methoxyethyl)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): 1.1162632
• LogD (pH = 7.4): 1.1162633
• Log P: 1.1162634
• 摩尔折射率: 115.2898 cm^3
• 极化性: 44.4621 Å^3
• 极化表面积: 68.31 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: 0
• Log P: 1.33
• LOG S: -2.35
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6