N-[2-(3-methoxyphenyl)-1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide

• ChemBase编号: 466488
• 分子式: C27H37N3O5
• 平均质量: 483.59978
• 单一同位素质量: 483.2733213
• SMILES: C(=O)(N(C(Cc1cc(OC)ccc1)C1CCN(C(=O)C(N2CCOCC2)C)CC1)C)c1occc1
• Canonical SMILES: COc1cccc(c1)CC(N(C(=O)c1ccco1)C)C1CCN(CC1)C(=O)C(N1CCOCC1)C
• InChI: InChI=1S/C27H37N3O5/c1-20(29-13-16-34-17-14-29)26(31)30-11-9-22(10-12-30)24(19-21-6-4-7-23(18-21)33-3)28(2)27(32)25-8-5-15-35-25/h4-8,15,18,20,22,24H,9-14,16-17,19H2,1-3H3
• InChIKey: KWPIJADYGSQLQK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(3-methoxyphenyl)-1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• IUPAC传统名: N-[2-(3-methoxyphenyl)-1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}ethyl]-N-methylfuran-2-carboxamide
• 别名: N-(2-(3-methoxyphenyl)-1-{1-[2-(4-morpholinyl)propanoyl]-4-piperidinyl}ethyl)-N-methyl-2-furamide

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 1.5528717
• LogD (pH = 7.4): 2.1842113
• Log P: 2.2027786
• 摩尔折射率: 134.3594 cm^3
• 极化性: 51.75449 Å^3
• 极化表面积: 75.46 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: 1.96
• LOG S: -1.45
• 极化表面积: 75.46 Å^2
• 可自由旋转的化学键: 7