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

• ChemBase编号: 703687
• 分子式: C23H36N4O2
• 平均质量: 400.55754
• 单一同位素质量: 400.28382641
• SMILES: [C@H]1([C@H](N2CCCC2)CCN(C1)Cc1ccccc1)CCC(=O)NN1CCOCC1
• Canonical SMILES: O=C(NN1CCOCC1)CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1ccccc1
• InChI: InChI=1S/C23H36N4O2/c28-23(24-27-14-16-29-17-15-27)9-8-21-19-25(18-20-6-2-1-3-7-20)13-10-22(21)26-11-4-5-12-26/h1-3,6-7,21-22H,4-5,8-19H2,(H,24,28)/t21-,22+/m0/s1
• InChIKey: IZDNMEXVORTQFW-FCHUYYIVSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.527533
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9359703
• LogD (pH = 7.4): -1.7210705
• Log P: 1.2393167
• 摩尔折射率: 116.8667 cm^3
• 极化性: 45.8299 Å^3
• 极化表面积: 48.05 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: 1.47
• LOG S: -2.56
• 极化表面积: 48.05 Å^2
• 可自由旋转的化学键: 7