(3R,5R)-N-[3-(4-chlorophenyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide

• ChemBase编号: 346313
• 分子式: C20H28ClN3O3
• 平均质量: 393.90762
• 单一同位素质量: 393.18191945
• SMILES: C(=O)([C@@H]1C[C@@H](C(=O)NCCCc2ccc(Cl)cc2)CNC1)N1CCOCC1
• Canonical SMILES: O=C([C@H]1CNC[C@@H](C1)C(=O)N1CCOCC1)NCCCc1ccc(cc1)Cl
• InChI: InChI=1S/C20H28ClN3O3/c21-18-5-3-15(4-6-18)2-1-7-23-19(25)16-12-17(14-22-13-16)20(26)24-8-10-27-11-9-24/h3-6,16-17,22H,1-2,7-14H2,(H,23,25)/t16-,17-/m1/s1
• InChIKey: HLNIQKIFLPZITM-IAGOWNOFSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5R)-N-[3-(4-chlorophenyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5R)-N-[3-(4-chlorophenyl)propyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxamide
• 别名: (3R*,5R*)-N-[3-(4-chlorophenyl)propyl]-5-(morpholin-4-ylcarbonyl)piperidine-3-carboxamide

理论计算性质

JChem

• Acid pKa: 15.102537
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.7198607
• LogD (pH = 7.4): -0.24375936
• Log P: 1.3151817
• 摩尔折射率: 105.1896 cm^3
• 极化性: 41.176872 Å^3
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 1.71
• LOG S: -3.53
• 极化表面积: 70.67 Å^2
• 可自由旋转的化学键: 6