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

• ChemBase编号: 542721
• 分子式: C18H25FN2O
• 平均质量: 304.4023032
• 单一同位素质量: 304.19509165
• SMILES: N1(C(=O)CC2CCCC2)CC(Nc2cc(F)ccc2)CCC1
• Canonical SMILES: Fc1cccc(c1)NC1CCCN(C1)C(=O)CC1CCCC1
• InChI: InChI=1S/C18H25FN2O/c19-15-7-3-8-16(12-15)20-17-9-4-10-21(13-17)18(22)11-14-5-1-2-6-14/h3,7-8,12,14,17,20H,1-2,4-6,9-11,13H2
• InChIKey: RFFSQGPYUQWLHK-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 19.944386
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 3.1512709
• LogD (pH = 7.4): 3.1572871
• Log P: 3.1573644
• 摩尔折射率: 87.146 cm^3
• 极化性: 32.973114 Å^3
• 极化表面积: 32.34 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: 1
• 质子供体: 1
• Log P: 3.9
• LOG S: -4.8
• 极化表面积: 32.34 Å^2
• 可自由旋转的化学键: 4