3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-[3-(1H-imidazol-1-yl)propyl]propanamide

• ChemBase编号: 366691
• 分子式: C23H35N5O
• 平均质量: 397.5569
• 单一同位素质量: 397.28416077
• SMILES: [C@H]1([C@@H](CCN(C1)Cc1ccccc1)N(C)C)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N(C)C)Cc1ccccc1)NCCCn1cncc1
• InChI: InChI=1S/C23H35N5O/c1-26(2)22-11-15-28(17-20-7-4-3-5-8-20)18-21(22)9-10-23(29)25-12-6-14-27-16-13-24-19-27/h3-5,7-8,13,16,19,21-22H,6,9-12,14-15,17-18H2,1-2H3,(H,25,29)/t21-,22+/m0/s1
• InChIKey: PRMFMKMYMDGSKC-FCHUYYIVSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-[3-(1H-imidazol-1-yl)propyl]propanamide
• IUPAC传统名: 3-[(3S,4R)-1-benzyl-4-(dimethylamino)piperidin-3-yl]-N-[3-(imidazol-1-yl)propyl]propanamide
• 别名: 3-[(3S*,4R*)-1-benzyl-4-(dimethylamino)-3-piperidinyl]-N-[3-(1H-imidazol-1-yl)propyl]propanamide

理论计算性质

JChem

• Acid pKa: 15.925102
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -4.288202
• LogD (pH = 7.4): -1.530075
• Log P: 1.3732879
• 摩尔折射率: 118.8604 cm^3
• 极化性: 46.059586 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 10
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.0
• LOG S: -2.4
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9