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

• ChemBase编号: 351319
• 分子式: C19H27N3O4
• 平均质量: 361.43538
• 单一同位素质量: 361.20015636
• SMILES: [C@H]1(C(=O)N2CCN(CC2)C)C[C@H](C(=O)O)CN(C1)Cc1cc(O)ccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1CN(Cc2cccc(c2)O)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C19H27N3O4/c1-20-5-7-22(8-6-20)18(24)15-10-16(19(25)26)13-21(12-15)11-14-3-2-4-17(23)9-14/h2-4,9,15-16,23H,5-8,10-13H2,1H3,(H,25,26)/t15-,16-/m0/s1
• InChIKey: XIGCUGHZTPCZON-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.2587965
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -3.464588
• LogD (pH = 7.4): -2.163293
• Log P: -2.1235547
• 摩尔折射率: 98.5611 cm^3
• 极化性: 38.206062 Å^3
• 极化表面积: 84.32 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: 6
• 质子供体: 2
• Log P: 0.39
• LOG S: -1.59
• 极化表面积: 84.32 Å^2
• 可自由旋转的化学键: 4