1-(cyclopent-1-ene-1-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine

• ChemBase编号: 348851
• 分子式: C17H21FN2O
• 平均质量: 288.3598432
• 单一同位素质量: 288.16379152
• SMILES: N1(C(=O)C2=CCCC2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)C1=CCCC1
• InChI: InChI=1S/C17H21FN2O/c18-14-7-3-8-15(11-14)19-16-9-4-10-20(12-16)17(21)13-5-1-2-6-13/h3,5,7-8,11,16,19H,1-2,4,6,9-10,12H2
• InChIKey: FRUBVJZPZJDBCX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopent-1-ene-1-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-(cyclopent-1-ene-1-carbonyl)-N-(3-fluorophenyl)piperidin-3-amine
• 别名: 1-(1-cyclopenten-1-ylcarbonyl)-N-(3-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.943403
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8118792
• LogD (pH = 7.4): 2.8190582
• Log P: 2.8191504
• 摩尔折射率: 83.4468 cm^3
• 极化性: 30.890787 Å^3
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 1
• 质子供体: 1
• Log P: 3.8
• LOG S: -4.77
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 3