4-{2-methoxy-4-[3-(methoxymethyl)piperidine-1-carbonyl]phenoxy}-1-methylpiperidine

• ChemBase编号: 490322
• 分子式: C21H32N2O4
• 平均质量: 376.48978
• 单一同位素质量: 376.23620751
• SMILES: N1(C(=O)c2cc(c(OC3CCN(CC3)C)cc2)OC)CC(COC)CCC1
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C
• InChI: InChI=1S/C21H32N2O4/c1-22-11-8-18(9-12-22)27-19-7-6-17(13-20(19)26-3)21(24)23-10-4-5-16(14-23)15-25-2/h6-7,13,16,18H,4-5,8-12,14-15H2,1-3H3
• InChIKey: WBZZUWWCKOGMQW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{2-methoxy-4-[3-(methoxymethyl)piperidine-1-carbonyl]phenoxy}-1-methylpiperidine
• IUPAC传统名: 4-{2-methoxy-4-[3-(methoxymethyl)piperidine-1-carbonyl]phenoxy}-1-methylpiperidine
• 别名: 3-(methoxymethyl)-1-{3-methoxy-4-[(1-methyl-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): -1.3836613
• LogD (pH = 7.4): 0.3759615
• Log P: 1.4460454
• 摩尔折射率: 106.502 cm^3
• 极化性: 41.061848 Å^3
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 6
• 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: -2.48
• 极化表面积: 51.24 Å^2
• 可自由旋转的化学键: 4