1-(3-ethynylbenzoyl)-N-(3-fluorophenyl)piperidin-3-amine

• ChemBase编号: 755730
• 分子式: C20H19FN2O
• 平均质量: 322.3760632
• 单一同位素质量: 322.14814146
• SMILES: N1(C(=O)c2cc(C#C)ccc2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: C#Cc1cccc(c1)C(=O)N1CCCC(C1)Nc1cccc(c1)F
• InChI: InChI=1S/C20H19FN2O/c1-2-15-6-3-7-16(12-15)20(24)23-11-5-10-19(14-23)22-18-9-4-8-17(21)13-18/h1,3-4,6-9,12-13,19,22H,5,10-11,14H2
• InChIKey: KMAXHEMHAUVWDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-ethynylbenzoyl)-N-(3-fluorophenyl)piperidin-3-amine
• IUPAC传统名: 1-(3-ethynylbenzoyl)-N-(3-fluorophenyl)piperidin-3-amine
• 别名: 1-(3-ethynylbenzoyl)-N-(3-fluorophenyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.943388
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.2965417
• LogD (pH = 7.4): 3.3047335
• Log P: 3.304839
• 摩尔折射率: 91.8125 cm^3
• 极化性: 34.59949 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: 3.72
• LOG S: -5.28
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4