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

• ChemBase编号: 642172
• 分子式: C24H34N2O5
• 平均质量: 430.53716
• 单一同位素质量: 430.2467722
• SMILES: c1(C(=O)N2CCC(CC2)COC)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COCC1CCN(CC1)C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1
• InChI: InChI=1S/C24H34N2O5/c1-29-16-17-7-11-26(12-8-17)24(28)21-15-20(30-2)5-6-22(21)31-19-9-13-25(14-10-19)23(27)18-3-4-18/h5-6,15,17-19H,3-4,7-14,16H2,1-2H3
• InChIKey: QGTDXIQAOMFWEJ-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.411179
• LogD (pH = 7.4): 1.4111792
• Log P: 1.4111792
• 摩尔折射率: 118.2712 cm^3
• 极化性: 45.56361 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: -3.56
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 5