1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one

• ChemBase编号: 460631
• 分子式: C19H22FN3O
• 平均质量: 327.3958832
• 单一同位素质量: 327.17469056
• SMILES: N1(C(=O)CCc2ncccc2)CC(Nc2ccc(F)cc2)CCC1
• Canonical SMILES: Fc1ccc(cc1)NC1CCCN(C1)C(=O)CCc1ccccn1
• InChI: InChI=1S/C19H22FN3O/c20-15-6-8-17(9-7-15)22-18-5-3-13-23(14-18)19(24)11-10-16-4-1-2-12-21-16/h1-2,4,6-9,12,18,22H,3,5,10-11,13-14H2
• InChIKey: AVOWKMJIPWMROS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one
• IUPAC传统名: 1-{3-[(4-fluorophenyl)amino]piperidin-1-yl}-3-(pyridin-2-yl)propan-1-one
• 别名: N-(4-fluorophenyl)-1-[3-(2-pyridinyl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.1303937
• LogD (pH = 7.4): 2.2335792
• Log P: 2.2349813
• 摩尔折射率: 92.7119 cm^3
• 极化性: 35.030212 Å^3
• 极化表面积: 45.23 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: 2
• 质子供体: 1
• Log P: 2.41
• LOG S: -4.33
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5