1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-(2H-indazol-2-yl)ethan-1-one

• ChemBase编号: 466249
• 分子式: C20H21FN4O
• 平均质量: 352.4053432
• 单一同位素质量: 352.16993953
• SMILES: n1(nc2c(c1)cccc2)CC(=O)N1CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)Cn1cc2c(n1)cccc2
• InChI: InChI=1S/C20H21FN4O/c21-16-6-3-7-17(11-16)22-18-8-4-10-24(13-18)20(26)14-25-12-15-5-1-2-9-19(15)23-25/h1-3,5-7,9,11-12,18,22H,4,8,10,13-14H2
• InChIKey: RFZZMHSHGWEVJG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-(2H-indazol-2-yl)ethan-1-one
• IUPAC传统名: 1-{3-[(3-fluorophenyl)amino]piperidin-1-yl}-2-(indazol-2-yl)ethanone
• 别名: N-(3-fluorophenyl)-1-(2H-indazol-2-ylacetyl)-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 19.944302
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.7690117
• LogD (pH = 7.4): 2.7774823
• Log P: 2.7775912
• 摩尔折射率: 110.4502 cm^3
• 极化性: 38.399055 Å^3
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 3.92
• LOG S: -5.0
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 4