4-[2-(1-ethylpiperidin-4-yl)acetyl]-1-phenylpiperazine-2-carboxylic acid

• ChemBase编号: 682097
• 分子式: C20H29N3O3
• 平均质量: 359.46256
• 单一同位素质量: 359.2208918
• SMILES: C1(N(CCN(C1)C(=O)CC1CCN(CC1)CC)c1ccccc1)C(=O)O
• Canonical SMILES: CCN1CCC(CC1)CC(=O)N1CCN(C(C1)C(=O)O)c1ccccc1
• InChI: InChI=1S/C20H29N3O3/c1-2-21-10-8-16(9-11-21)14-19(24)22-12-13-23(18(15-22)20(25)26)17-6-4-3-5-7-17/h3-7,16,18H,2,8-15H2,1H3,(H,25,26)
• InChIKey: NBZDUDINGQJDDU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[2-(1-ethylpiperidin-4-yl)acetyl]-1-phenylpiperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(1-ethylpiperidin-4-yl)acetyl]-1-phenylpiperazine-2-carboxylic acid
• 别名: 4-[(1-ethyl-4-piperidinyl)acetyl]-1-phenyl-2-piperazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.029051
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.8634379
• LogD (pH = 7.4): -0.8595869
• Log P: -0.85498744
• 摩尔折射率: 101.6878 cm^3
• 极化性: 39.044243 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: 4
• 质子供体: 1
• Log P: 1.79
• LOG S: -3.35
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5