4-[2-(1-benzylpiperidin-4-yl)acetyl]piperazine-2-carboxylic acid

• ChemBase编号: 779265
• 分子式: C19H27N3O3
• 平均质量: 345.43598
• 单一同位素质量: 345.20524174
• SMILES: N1(C(=O)CC2CCN(Cc3ccccc3)CC2)CC(C(=O)O)NCC1
• Canonical SMILES: OC(=O)C1NCCN(C1)C(=O)CC1CCN(CC1)Cc1ccccc1
• InChI: InChI=1S/C19H27N3O3/c23-18(22-11-8-20-17(14-22)19(24)25)12-15-6-9-21(10-7-15)13-16-4-2-1-3-5-16/h1-5,15,17,20H,6-14H2,(H,24,25)
• InChIKey: RYJSOUMORRREMY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-benzylpiperidin-4-yl)acetyl]piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(1-benzylpiperidin-4-yl)acetyl]piperazine-2-carboxylic acid
• 别名: 4-[(1-benzylpiperidin-4-yl)acetyl]piperazine-2-carboxylic acid

理论计算性质

JChem

• Acid pKa: 1.8508548
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -3.9826994
• LogD (pH = 7.4): -2.2730935
• Log P: -1.962546
• 摩尔折射率: 95.7586 cm^3
• 极化性: 37.584564 Å^3
• 极化表面积: 72.88 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: 5
• 质子供体: 2
• Log P: 1.23
• LOG S: -4.84
• 极化表面积: 72.88 Å^2
• 可自由旋转的化学键: 5