(3S,5R)-1-[(3-methylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 402702
• 分子式: C19H26N2O4
• 平均质量: 346.42074
• 单一同位素质量: 346.18925732
• SMILES: [C@@H]1(C(=O)N2CCOCC2)C[C@H](C(=O)O)CN(C1)Cc1cc(ccc1)C
• Canonical SMILES: Cc1cccc(c1)CN1C[C@H](C[C@H](C1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C19H26N2O4/c1-14-3-2-4-15(9-14)11-20-12-16(10-17(13-20)19(23)24)18(22)21-5-7-25-8-6-21/h2-4,9,16-17H,5-8,10-13H2,1H3,(H,23,24)/t16-,17+/m1/s1
• InChIKey: QLPJEIYMIHOURC-SJORKVTESA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(3-methylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(3-methylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(3-methylbenzyl)-5-(4-morpholinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.6123955
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.2767998
• LogD (pH = 7.4): -1.2748611
• Log P: -1.2733426
• 摩尔折射率: 94.6458 cm^3
• 极化性: 36.688126 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 1.65
• LOG S: -3.13
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4