2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methoxyethyl)-N-methylbenzamide

• ChemBase编号: 782501
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: c1(C(=O)N(CCOC)C)c(OC2CCN(C(=O)C3CC3)CC2)ccc(c1)OC
• Canonical SMILES: COCCN(C(=O)c1cc(OC)ccc1OC1CCN(CC1)C(=O)C1CC1)C
• InChI: InChI=1S/C21H30N2O5/c1-22(12-13-26-2)21(25)18-14-17(27-3)6-7-19(18)28-16-8-10-23(11-9-16)20(24)15-4-5-15/h6-7,14-16H,4-5,8-13H2,1-3H3
• InChIKey: ZLUFALJYUBLSEQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
• IUPAC传统名: 2-[(1-cyclopropanecarbonylpiperidin-4-yl)oxy]-5-methoxy-N-(2-methoxyethyl)-N-methylbenzamide
• 别名: 2-{[1-(cyclopropylcarbonyl)-4-piperidinyl]oxy}-5-methoxy-N-(2-methoxyethyl)-N-methylbenzamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 0.9424166
• LogD (pH = 7.4): 0.9424169
• Log P: 0.9424169
• 摩尔折射率: 106.0212 cm^3
• 极化性: 40.77771 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: 0.19
• LOG S: -2.12
• 极化表面积: 68.31 Å^2
• 可自由旋转的化学键: 6