3-[(3S,4R)-1-[(4-chlorophenyl)methyl]-4-(morpholin-4-yl)piperidin-3-yl]-N-[3-(1H-imidazol-1-yl)propyl]propanamide

• ChemBase编号: 513430
• 分子式: C25H36ClN5O2
• 平均质量: 474.03864
• 单一同位素质量: 473.2557531
• SMILES: [C@H]1([C@H](N2CCOCC2)CCN(C1)Cc1ccc(Cl)cc1)CCC(=O)NCCCn1cncc1
• Canonical SMILES: O=C(CC[C@H]1CN(CC[C@H]1N1CCOCC1)Cc1ccc(cc1)Cl)NCCCn1cncc1
• InChI: InChI=1S/C25H36ClN5O2/c26-23-5-2-21(3-6-23)18-30-12-8-24(31-14-16-33-17-15-31)22(19-30)4-7-25(32)28-9-1-11-29-13-10-27-20-29/h2-3,5-6,10,13,20,22,24H,1,4,7-9,11-12,14-19H2,(H,28,32)/t22-,24+/m0/s1
• InChIKey: LLIKOQQHFCHLSX-LADGPHEKSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.746547
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -2.2276587
• LogD (pH = 7.4): 0.5674555
• Log P: 1.7588322
• 摩尔折射率: 132.7397 cm^3
• 极化性: 51.560276 Å^3
• 极化表面积: 62.63 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: 6
• 质子供体: 1
• Log P: 1.78
• LOG S: -2.95
• 极化表面积: 62.63 Å^2
• 可自由旋转的化学键: 10