2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(morpholin-4-yl)ethyl]benzamide

• ChemBase编号: 483732
• 分子式: C25H39N3O4
• 平均质量: 445.59486
• 单一同位素质量: 445.29405674
• SMILES: c1(C(=O)N(CCN2CCOCC2)C)c(OC2CCN(CC2)C2CCCC2)ccc(c1)OC
• Canonical SMILES: COc1ccc(c(c1)C(=O)N(CCN1CCOCC1)C)OC1CCN(CC1)C1CCCC1
• InChI: InChI=1S/C25H39N3O4/c1-26(13-14-27-15-17-31-18-16-27)25(29)23-19-22(30-2)7-8-24(23)32-21-9-11-28(12-10-21)20-5-3-4-6-20/h7-8,19-21H,3-6,9-18H2,1-2H3
• InChIKey: GXTSETJKSHPXDE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(morpholin-4-yl)ethyl]benzamide
• IUPAC传统名: 2-[(1-cyclopentylpiperidin-4-yl)oxy]-5-methoxy-N-methyl-N-[2-(morpholin-4-yl)ethyl]benzamide
• 别名: 2-[(1-cyclopentyl-4-piperidinyl)oxy]-5-methoxy-N-methyl-N-[2-(4-morpholinyl)ethyl]benzamide

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.9201931
• LogD (pH = 7.4): 0.06511617
• Log P: 2.1375477
• 摩尔折射率: 126.8141 cm^3
• 极化性: 49.223236 Å^3
• 极化表面积: 54.48 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: 2.75
• LOG S: -1.53
• 极化表面积: 54.48 Å^2
• 可自由旋转的化学键: 7