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

• ChemBase编号: 482496
• 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(COC)CCCC1
• Canonical SMILES: COCCC(=O)N1CCC(CC1)Oc1ccc(cc1)C(=O)N1CCCCC1COC
• InChI: InChI=1S/C23H34N2O5/c1-28-16-12-22(26)24-14-10-21(11-15-24)30-20-8-6-18(7-9-20)23(27)25-13-4-3-5-19(25)17-29-2/h6-9,19,21H,3-5,10-17H2,1-2H3
• InChIKey: TXBIMXKHMRQFSQ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.2933161
• LogD (pH = 7.4): 1.2933164
• Log P: 1.2933164
• 摩尔折射率: 115.1238 cm^3
• 极化性: 44.462082 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: 1.38
• LOG S: -2.73
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6