3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-N-(propan-2-yl)propanamide

• ChemBase编号: 428766
• 分子式: C26H37N3O2
• 平均质量: 423.59088
• 单一同位素质量: 423.28857744
• SMILES: N1(C[C@@H]([C@H](N2CCOCC2)CC1)CCC(=O)NC(C)C)Cc1c2c(ccc1)cccc2
• Canonical SMILES: CC(NC(=O)CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1cccc2c1cccc2)C
• InChI: InChI=1S/C26H37N3O2/c1-20(2)27-26(30)11-10-23-19-28(13-12-25(23)29-14-16-31-17-15-29)18-22-8-5-7-21-6-3-4-9-24(21)22/h3-9,20,23,25H,10-19H2,1-2H3,(H,27,30)/t23-,25+/m0/s1
• InChIKey: JJXJODGMATVKCF-UKILVPOCSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]-N-(propan-2-yl)propanamide
• IUPAC传统名: N-isopropyl-3-[(3S,4R)-4-(morpholin-4-yl)-1-(naphthalen-1-ylmethyl)piperidin-3-yl]propanamide
• 别名: N-isopropyl-3-[(3S*,4R*)-4-(4-morpholinyl)-1-(1-naphthylmethyl)-3-piperidinyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.003311
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -1.1318188
• LogD (pH = 7.4): 0.64885247
• Log P: 2.9507606
• 摩尔折射率: 126.7466 cm^3
• 极化性: 50.84136 Å^3
• 极化表面积: 44.81 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: 4
• 质子供体: 1
• Log P: 2.69
• LOG S: -1.95
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 6