1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-4-(2-methoxyethoxy)piperidine

• ChemBase编号: 438620
• 分子式: C22H34N2O5
• 平均质量: 406.51576
• 单一同位素质量: 406.2467722
• SMILES: C(=O)(N1CCC(CC1)OCCOC)c1cc(c(OC2CCN(CC2)C)cc1)OC
• Canonical SMILES: COCCOC1CCN(CC1)C(=O)c1ccc(c(c1)OC)OC1CCN(CC1)C
• InChI: InChI=1S/C22H34N2O5/c1-23-10-6-19(7-11-23)29-20-5-4-17(16-21(20)27-3)22(25)24-12-8-18(9-13-24)28-15-14-26-2/h4-5,16,18-19H,6-15H2,1-3H3
• InChIKey: VPVCXTNYNXNJTC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-4-(2-methoxyethoxy)piperidine
• IUPAC传统名: 1-{3-methoxy-4-[(1-methylpiperidin-4-yl)oxy]benzoyl}-4-(2-methoxyethoxy)piperidine
• 别名: 4-(2-methoxyethoxy)-1-{3-methoxy-4-[(1-methyl-4-piperidinyl)oxy]benzoyl}piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9327985
• LogD (pH = 7.4): -0.17317647
• Log P: 0.8969124
• 摩尔折射率: 112.8263 cm^3
• 极化性: 43.60811 Å^3
• 极化表面积: 60.47 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: 6
• 质子供体: 0
• Log P: 0.14
• LOG S: -2.13
• 极化表面积: 60.47 Å^2
• 可自由旋转的化学键: 6