1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 464446
• 分子式: C18H22F2N4O
• 平均质量: 348.3902864
• 单一同位素质量: 348.17616778
• SMILES: n1(nccc1C)CCC(=O)N1CC(Nc2cc(c(cc2)F)F)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)Nc1ccc(c(c1)F)F)CCn1nccc1C
• InChI: InChI=1S/C18H22F2N4O/c1-13-6-8-21-24(13)10-7-18(25)23-9-2-3-15(12-23)22-14-4-5-16(19)17(20)11-14/h4-6,8,11,15,22H,2-3,7,9-10,12H2,1H3
• InChIKey: KJSAGRWJJAEROJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(5-methyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-{3-[(3,4-difluorophenyl)amino]piperidin-1-yl}-3-(5-methylpyrazol-1-yl)propan-1-one
• 别名: N-(3,4-difluorophenyl)-1-[3-(5-methyl-1H-pyrazol-1-yl)propanoyl]-3-piperidinamine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.9685968
• LogD (pH = 7.4): 1.981375
• Log P: 1.9815402
• 摩尔折射率: 104.4375 cm^3
• 极化性: 34.240475 Å^3
• 极化表面积: 50.16 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: 3
• 质子供体: 1
• Log P: 3.04
• LOG S: -4.98
• 极化表面积: 50.16 Å^2
• 可自由旋转的化学键: 5