(3S,5R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 414577
• 分子式: C21H30N2O5
• 平均质量: 390.4733
• 单一同位素质量: 390.21547207
• SMILES: [C@@H]1(C(=O)N2CCOCC2)C[C@H](C(=O)O)CN(C1)Cc1cc(c(cc1C)OC)C
• Canonical SMILES: COc1cc(C)c(cc1C)CN1C[C@H](C[C@H](C1)C(=O)N1CCOCC1)C(=O)O
• InChI: InChI=1S/C21H30N2O5/c1-14-9-19(27-3)15(2)8-16(14)11-22-12-17(10-18(13-22)21(25)26)20(24)23-4-6-28-7-5-23/h8-9,17-18H,4-7,10-13H2,1-3H3,(H,25,26)/t17-,18+/m1/s1
• InChIKey: WFEYNWQPQHJWSJ-MSOLQXFVSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5R)-1-[(4-methoxy-2,5-dimethylphenyl)methyl]-5-(morpholine-4-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5R*)-1-(4-methoxy-2,5-dimethylbenzyl)-5-(4-morpholinylcarbonyl)-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.4277809
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -0.9197211
• LogD (pH = 7.4): -0.9198455
• Log P: -0.9177323
• 摩尔折射率: 106.1502 cm^3
• 极化性: 40.984795 Å^3
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: 2.02
• LOG S: -3.77
• 极化表面积: 79.31 Å^2
• 可自由旋转的化学键: 5