1-(4-{2-methoxy-5-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one

• ChemBase编号: 530867
• 分子式: C23H34N2O5
• 平均质量: 418.52646
• 单一同位素质量: 418.2467722
• SMILES: C(=O)(N1C(CCOC)CCCC1)c1cc(OC2CCN(C(=O)C)CC2)c(cc1)OC
• Canonical SMILES: COCCC1CCCCN1C(=O)c1ccc(c(c1)OC1CCN(CC1)C(=O)C)OC
• InChI: InChI=1S/C23H34N2O5/c1-17(26)24-13-9-20(10-14-24)30-22-16-18(7-8-21(22)29-3)23(27)25-12-5-4-6-19(25)11-15-28-2/h7-8,16,19-20H,4-6,9-15H2,1-3H3
• InChIKey: XLUZMUFILKGAJA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(4-{2-methoxy-5-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(4-{2-methoxy-5-[2-(2-methoxyethyl)piperidine-1-carbonyl]phenoxy}piperidin-1-yl)ethanone
• 别名: 1-{3-[(1-acetyl-4-piperidinyl)oxy]-4-methoxybenzoyl}-2-(2-methoxyethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.1327133
• LogD (pH = 7.4): 1.1327136
• Log P: 1.1327136
• 摩尔折射率: 115.2996 cm^3
• 极化性: 44.447853 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: 0.69
• LOG S: -2.28
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5