3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide

• ChemBase编号: 687286
• 分子式: C20H30N2O5
• 平均质量: 378.4626
• 单一同位素质量: 378.21547207
• SMILES: c12c(OCO2)cc(cc1OC)CN1CCC(CCC(=O)NCCOC)CC1
• Canonical SMILES: COCCNC(=O)CCC1CCN(CC1)Cc1cc(OC)c2c(c1)OCO2
• InChI: InChI=1S/C20H30N2O5/c1-24-10-7-21-19(23)4-3-15-5-8-22(9-6-15)13-16-11-17(25-2)20-18(12-16)26-14-27-20/h11-12,15H,3-10,13-14H2,1-2H3,(H,21,23)
• InChIKey: WTEMQWGXCPPSQO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• IUPAC传统名: 3-{1-[(7-methoxy-2H-1,3-benzodioxol-5-yl)methyl]piperidin-4-yl}-N-(2-methoxyethyl)propanamide
• 别名: 3-{1-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-piperidinyl}-N-(2-methoxyethyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.785808
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -1.1903839
• LogD (pH = 7.4): 0.58372283
• Log P: 1.4562435
• 摩尔折射率: 102.1512 cm^3
• 极化性: 40.128517 Å^3
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 1.77
• LOG S: -1.9
• 极化表面积: 69.26 Å^2
• 可自由旋转的化学键: 7