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

• ChemBase编号: 453439
• 分子式: C19H21F2N3O
• 平均质量: 345.3863464
• 单一同位素质量: 345.16526875
• SMILES: N1(C(=O)CCc2ccncc2)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCc1ccncc1
• InChI: InChI=1S/C19H21F2N3O/c20-17-5-4-15(12-18(17)21)23-16-2-1-11-24(13-16)19(25)6-3-14-7-9-22-10-8-14/h4-5,7-10,12,16,23H,1-3,6,11,13H2
• InChIKey: KGFJDCAOHKXDGZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(pyridin-4-yl)propan-1-one
• 别名: N-(3,4-difluorophenyl)-1-[3-(4-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): 2.3746426
• LogD (pH = 7.4): 2.5018659
• Log P: 2.5037673
• 摩尔折射率: 93.3521 cm^3
• 极化性: 34.72785 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: 2.59
• LOG S: -4.69
• 极化表面积: 45.23 Å^2
• 可自由旋转的化学键: 5