(3S,5S)-5-(4-methylpiperazine-1-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxylic acid

• ChemBase编号: 726384
• 分子式: C19H28N4O3
• 平均质量: 360.45062
• 单一同位素质量: 360.21614078
• SMILES: [C@H]1(C(=O)N2CCN(CC2)C)C[C@H](C(=O)O)CN(C1)Cc1nc(ccc1)C
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1CN(Cc2cccc(n2)C)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C19H28N4O3/c1-14-4-3-5-17(20-14)13-22-11-15(10-16(12-22)19(25)26)18(24)23-8-6-21(2)7-9-23/h3-5,15-16H,6-13H2,1-2H3,(H,25,26)/t15-,16-/m0/s1
• InChIKey: LIDXIRRPACLEEQ-HOTGVXAUSA-N

名称和登记号

名称

• IUPAC标准名: (3S,5S)-5-(4-methylpiperazine-1-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxylic acid
• IUPAC传统名: (3S,5S)-5-(4-methylpiperazine-1-carbonyl)-1-[(6-methylpyridin-2-yl)methyl]piperidine-3-carboxylic acid
• 别名: (3S*,5S*)-5-[(4-methyl-1-piperazinyl)carbonyl]-1-[(6-methyl-2-pyridinyl)methyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 3.3566635
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.139955
• LogD (pH = 7.4): -2.8755586
• Log P: -2.9087782
• 摩尔折射率: 98.4926 cm^3
• 极化性: 38.463177 Å^3
• 极化表面积: 76.98 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: 1
• Log P: 0.1
• LOG S: -1.92
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4