(3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid

• ChemBase编号: 455996
• 分子式: C20H28FN3O4
• 平均质量: 393.4524232
• 单一同位素质量: 393.20638461
• SMILES: [C@H]1(C(=O)N2CCN(CC2)C)C[C@H](C(=O)O)CN(C1)Cc1c(ccc(c1)OC)F
• Canonical SMILES: COc1ccc(c(c1)CN1C[C@H](C[C@@H](C1)C(=O)N1CCN(CC1)C)C(=O)O)F
• InChI: InChI=1S/C20H28FN3O4/c1-22-5-7-24(8-6-22)19(25)15-9-16(20(26)27)13-23(12-15)11-14-10-17(28-2)3-4-18(14)21/h3-4,10,15-16H,5-9,11-13H2,1-2H3,(H,26,27)/t15-,16-/m0/s1
• InChIKey: FLZJAZHCUZSTOC-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-1-[(2-fluoro-5-methoxyphenyl)methyl]-5-(4-methylpiperazine-1-carbonyl)piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-1-(2-fluoro-5-methoxybenzyl)-5-[(4-methyl-1-piperazinyl)carbonyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.1640368
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.1594534
• LogD (pH = 7.4): -1.8824685
• Log P: -1.89186
• 摩尔折射率: 103.2598 cm^3
• 极化性: 39.82262 Å^3
• 极化表面积: 73.32 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: 1.17
• LOG S: -3.07
• 极化表面积: 73.32 Å^2
• 可自由旋转的化学键: 5