1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3-(methoxymethyl)piperidine

• ChemBase编号: 411599
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: c1(C(=O)N2CC(COC)CCC2)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COCC1CCCN(C1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H34N2O5/c1-29-16-17-4-3-11-26(15-17)24(28)21-14-20(30-2)7-8-22(21)31-19-9-12-25(13-10-19)23(27)18-5-6-18/h7-8,14,17-19H,3-6,9-13,15-16H2,1-2H3
• InChIKey: AYBJEWWPEGSUAW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3-(methoxymethyl)piperidine
• IUPAC传统名: 1-{2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxybenzoyl}-3-(methoxymethyl)piperidine
• 别名: 1-(2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxybenzoyl)-3-(methoxymethyl)piperidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.4527357
• LogD (pH = 7.4): 1.452736
• Log P: 1.452736
• 摩尔折射率: 118.1724 cm^3
• 极化性: 45.563606 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: 0.17
• LOG S: -3.57
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5