(3S,5S)-5-(4-methylpiperazine-1-carbonyl)-1-(pyridin-2-ylmethyl)piperidine-3-carboxylic acid

• ChemBase编号: 836855
• 分子式: C18H26N4O3
• 平均质量: 346.42404
• 单一同位素质量: 346.20049071
• SMILES: [C@H]1(C(=O)N2CCN(CC2)C)C[C@H](C(=O)O)CN(C1)Cc1ncccc1
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@@H]1CN(Cc2ccccn2)C[C@H](C1)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-20-6-8-22(9-7-20)17(23)14-10-15(18(24)25)12-21(11-14)13-16-4-2-3-5-19-16/h2-5,14-15H,6-13H2,1H3,(H,24,25)/t14-,15-/m0/s1
• InChIKey: GYNPEPVIXOCYTF-GJZGRUSLSA-N

名称和登记号

名称

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

理论计算性质

JChem

• 质子供体: 1
• LogD (pH = 5.5): -4.263119
• LogD (pH = 7.4): -3.0147069
• Log P: -3.114499
• 摩尔折射率: 93.9011 cm^3
• 极化性: 36.701233 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
• Acid pKa: 3.195325
• 质子受体: 6

Provided by Chembridge

• 质子供体: 1
• Log P: -0.36
• LOG S: -1.43
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 6