(3R,5S)-1-benzyl-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide

• ChemBase编号: 689773
• 分子式: C27H37N3O2
• 平均质量: 435.60158
• 单一同位素质量: 435.28857744
• SMILES: [C@H]1(C(=O)NCc2cc(cc(c2)C)C)CN(C[C@H](C1)CN1CCOCC1)Cc1ccccc1
• Canonical SMILES: Cc1cc(CNC(=O)[C@@H]2C[C@H](CN3CCOCC3)CN(C2)Cc2ccccc2)cc(c1)C
• InChI: InChI=1S/C27H37N3O2/c1-21-12-22(2)14-24(13-21)16-28-27(31)26-15-25(18-29-8-10-32-11-9-29)19-30(20-26)17-23-6-4-3-5-7-23/h3-7,12-14,25-26H,8-11,15-20H2,1-2H3,(H,28,31)/t25-,26-/m1/s1
• InChIKey: MOLFIRFHQDMVLG-CLJLJLNGSA-N

名称和登记号

名称

• IUPAC标准名: (3R,5S)-1-benzyl-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• IUPAC传统名: (3R,5S)-1-benzyl-N-[(3,5-dimethylphenyl)methyl]-5-(morpholin-4-ylmethyl)piperidine-3-carboxamide
• 别名: (3R,5S)-1-benzyl-N-(3,5-dimethylbenzyl)-5-(4-morpholinylmethyl)-3-piperidinecarboxamide

理论计算性质

JChem

• Acid pKa: 15.860363
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.13460241
• LogD (pH = 7.4): 1.584558
• Log P: 3.771807
• 摩尔折射率: 131.3453 cm^3
• 极化性: 50.905373 Å^3
• 极化表面积: 44.81 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: 4.23
• LOG S: -3.37
• 极化表面积: 44.81 Å^2
• 可自由旋转的化学键: 7