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

• ChemBase编号: 469737
• 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)Cc1ccncc1
• Canonical SMILES: CN1CCN(CC1)C(=O)[C@H]1C[C@@H](CN(C1)Cc1ccncc1)C(=O)O
• InChI: InChI=1S/C18H26N4O3/c1-20-6-8-22(9-7-20)17(23)15-10-16(18(24)25)13-21(12-15)11-14-2-4-19-5-3-14/h2-5,15-16H,6-13H2,1H3,(H,24,25)/t15-,16-/m0/s1
• InChIKey: NAUZDPCEIXVDDI-HOTGVXAUSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 3.013331
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -4.3834467
• LogD (pH = 7.4): -3.0708845
• Log P: -3.0097427
• 摩尔折射率: 94.4233 cm^3
• 极化性: 36.70016 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: -0.36
• LOG S: -1.43
• 极化表面积: 76.98 Å^2
• 可自由旋转的化学键: 4