3-[(3S,4R)-1-benzyl-4-(morpholin-4-yl)piperidin-3-yl]-N-(4-methoxyphenyl)propanamide

• ChemBase编号: 344296
• 分子式: C26H35N3O3
• 平均质量: 437.5744
• 单一同位素质量: 437.267842
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccccc1)CCC(=O)Nc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)NC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccccc1
• InChI: InChI=1S/C26H35N3O3/c1-31-24-10-8-23(9-11-24)27-26(30)12-7-22-20-28(19-21-5-3-2-4-6-21)14-13-25(22)29-15-17-32-18-16-29/h2-6,8-11,22,25H,7,12-20H2,1H3,(H,27,30)/t22-,25+/m0/s1
• InChIKey: MWHATJZRYLPKPP-WIOPSUGQSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(morpholin-4-yl)piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(morpholin-4-yl)piperidin-3-yl]-N-(4-methoxyphenyl)propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(4-morpholinyl)-3-piperidinyl]-N-(4-methoxyphenyl)propanamide

理论计算性质

JChem

• Acid pKa: 14.789658
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.86764485
• LogD (pH = 7.4): 1.2702595
• Log P: 3.047798
• 摩尔折射率: 129.1506 cm^3
• 极化性: 49.868015 Å^3
• 极化表面积: 54.04 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: 1
• Log P: 2.99
• LOG S: -2.78
• 极化表面积: 54.04 Å^2
• 可自由旋转的化学键: 7