3-ethyl-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidine-3-carboxylic acid

• ChemBase编号: 707500
• 分子式: C16H29N3O3
• 平均质量: 311.41976
• 单一同位素质量: 311.2208918
• SMILES: C1(C(=O)O)(CN(C(=O)CN2CCN(CC2)CC)CCC1)CC
• Canonical SMILES: CCN1CCN(CC1)CC(=O)N1CCCC(C1)(CC)C(=O)O
• InChI: InChI=1S/C16H29N3O3/c1-3-16(15(21)22)6-5-7-19(13-16)14(20)12-18-10-8-17(4-2)9-11-18/h3-13H2,1-2H3,(H,21,22)
• InChIKey: QPNXSFSCGZJDJR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-ethyl-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidine-3-carboxylic acid
• IUPAC传统名: 3-ethyl-1-[2-(4-ethylpiperazin-1-yl)acetyl]piperidine-3-carboxylic acid
• 别名: 3-ethyl-1-[(4-ethyl-1-piperazinyl)acetyl]-3-piperidinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.1433344
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -1.9669931
• LogD (pH = 7.4): -2.0499136
• Log P: -1.9594702
• 摩尔折射率: 85.8169 cm^3
• 极化性: 33.530884 Å^3
• 极化表面积: 64.09 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: 1
• Log P: 1.02
• LOG S: -2.34
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5