N-benzyl-3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-ethylpropanamide

• ChemBase编号: 511880
• 分子式: C28H38ClN3O2
• 平均质量: 484.07322
• 单一同位素质量: 483.26525515
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)N(Cc1ccccc1)CC
• Canonical SMILES: CCN(C(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)Cc1ccccc1
• InChI: InChI=1S/C28H38ClN3O2/c1-2-31(21-23-6-4-3-5-7-23)28(33)13-10-25-22-30(20-24-8-11-26(29)12-9-24)15-14-27(25)32-16-18-34-19-17-32/h3-9,11-12,25,27H,2,10,13-22H2,1H3/t25-,27+/m0/s1
• InChIKey: HOSPRNNZXVJUBN-AHKZPQOWSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.6432478
• LogD (pH = 7.4): 2.9741914
• Log P: 4.096903
• 摩尔折射率: 140.1917 cm^3
• 极化性: 54.744175 Å^3
• 极化表面积: 36.02 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: 4
• 质子供体: 0
• Log P: 3.97
• LOG S: -2.74
• 极化表面积: 36.02 Å^2
• 可自由旋转的化学键: 8