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

• ChemBase编号: 625697
• 分子式: C22H23F2N3O
• 平均质量: 383.4343264
• 单一同位素质量: 383.18091881
• SMILES: N1(C(=O)CCc2c[nH]c3c2cccc3)CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCc1c[nH]c2c1cccc2
• InChI: InChI=1S/C22H23F2N3O/c23-19-9-8-16(12-20(19)24)26-17-4-3-11-27(14-17)22(28)10-7-15-13-25-21-6-2-1-5-18(15)21/h1-2,5-6,8-9,12-13,17,25-26H,3-4,7,10-11,14H2
• InChIKey: JFOWHQDMNDEUDA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(1H-indol-3-yl)propan-1-one
• 别名: N-(3,4-difluorophenyl)-1-[3-(1H-indol-3-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• Acid pKa: 16.165247
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 3.8076427
• LogD (pH = 7.4): 3.8200412
• Log P: 3.8202016
• 摩尔折射率: 106.5955 cm^3
• 极化性: 40.775135 Å^3
• 极化表面积: 48.13 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: 1
• 质子供体: 2
• Log P: 4.08
• LOG S: -5.93
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5