N,2-dimethyl-N-(1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide

• ChemBase编号: 505821
• 分子式: C27H37N3O4
• 平均质量: 467.60038
• 单一同位素质量: 467.27840668
• SMILES: c1(C(=O)N(C(C2CCN(C(=O)C(N3CCOCC3)C)CC2)Cc2ccccc2)C)c(occ1)C
• Canonical SMILES: O=C(C(N1CCOCC1)C)N1CCC(CC1)C(N(C(=O)c1ccoc1C)C)Cc1ccccc1
• InChI: InChI=1S/C27H37N3O4/c1-20(29-14-17-33-18-15-29)26(31)30-12-9-23(10-13-30)25(19-22-7-5-4-6-8-22)28(3)27(32)24-11-16-34-21(24)2/h4-8,11,16,20,23,25H,9-10,12-15,17-19H2,1-3H3
• InChIKey: AWVPLADDRVOAKY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N,2-dimethyl-N-(1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• IUPAC传统名: N,2-dimethyl-N-(1-{1-[2-(morpholin-4-yl)propanoyl]piperidin-4-yl}-2-phenylethyl)furan-3-carboxamide
• 别名: N,2-dimethyl-N-(1-{1-[2-(4-morpholinyl)propanoyl]-4-piperidinyl}-2-phenylethyl)-3-furamide

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.9901031
• LogD (pH = 7.4): 2.6214426
• Log P: 2.6400099
• 摩尔折射率: 133.1684 cm^3
• 极化性: 50.987503 Å^3
• 极化表面积: 66.23 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: 2.54
• LOG S: -1.0
• 极化表面积: 66.23 Å^2
• 可自由旋转的化学键: 7