1-phenyl-4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazine-2-carboxylic acid

• ChemBase编号: 838394
• 分子式: C21H31N3O3
• 平均质量: 373.48914
• 单一同位素质量: 373.23654187
• SMILES: C1(N(CCN(C1)C(=O)CC1CCN(CC1)C(C)C)c1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)C1CN(CCN1c1ccccc1)C(=O)CC1CCN(CC1)C(C)C
• InChI: InChI=1S/C21H31N3O3/c1-16(2)22-10-8-17(9-11-22)14-20(25)23-12-13-24(19(15-23)21(26)27)18-6-4-3-5-7-18/h3-7,16-17,19H,8-15H2,1-2H3,(H,26,27)
• InChIKey: AHQBRWHCMVRUDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-phenyl-4-{2-[1-(propan-2-yl)piperidin-4-yl]acetyl}piperazine-2-carboxylic acid
• IUPAC传统名: 4-[2-(1-isopropylpiperidin-4-yl)acetyl]-1-phenylpiperazine-2-carboxylic acid
• 别名: 4-[(1-isopropyl-4-piperidinyl)acetyl]-1-phenyl-2-piperazinecarboxylic acid

理论计算性质

JChem

• Acid pKa: 4.0290527
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.4478615
• LogD (pH = 7.4): -0.44025108
• Log P: -0.4379294
• 摩尔折射率: 106.1066 cm^3
• 极化性: 40.883476 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: 2.14
• LOG S: -3.75
• 极化表面积: 64.09 Å^2
• 可自由旋转的化学键: 5