3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide

• ChemBase编号: 862599
• 分子式: C26H42N4O
• 平均质量: 426.63788
• 单一同位素质量: 426.33586198
• SMILES: [C@H]1([C@H](N2CCCC2)CCN(C1)Cc1ccccc1)CCC(=O)NCCN1CCCCC1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCCC1)Cc1ccccc1)NCCN1CCCCC1
• InChI: InChI=1S/C26H42N4O/c31-26(27-14-20-28-15-5-2-6-16-28)12-11-24-22-29(21-23-9-3-1-4-10-23)19-13-25(24)30-17-7-8-18-30/h1,3-4,9-10,24-25H,2,5-8,11-22H2,(H,27,31)/t24-,25+/m0/s1
• InChIKey: WFKOCYFYNCFUAO-LOSJGSFVSA-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-[2-(piperidin-1-yl)ethyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(pyrrolidin-1-yl)piperidin-3-yl]-N-[2-(piperidin-1-yl)ethyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(1-pyrrolidinyl)-3-piperidinyl]-N-[2-(1-piperidinyl)ethyl]propanamide

理论计算性质

JChem

• Acid pKa: 16.109375
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -5.316847
• LogD (pH = 7.4): -1.341362
• Log P: 2.6812093
• 摩尔折射率: 129.7566 cm^3
• 极化性: 50.78895 Å^3
• 极化表面积: 38.82 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: 1
• Log P: 3.17
• LOG S: -2.26
• 极化表面积: 38.82 Å^2
• 可自由旋转的化学键: 9