1-(1-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethyl)-4-methylpiperazine

• ChemBase编号: 629403
• 分子式: C17H27F2N5O
• 平均质量: 355.4259864
• 单一同位素质量: 355.21836695
• SMILES: c1(nn(cc1)C(F)F)C(=O)N1CCC(C(N2CCN(CC2)C)C)CC1
• Canonical SMILES: CN1CCN(CC1)C(C1CCN(CC1)C(=O)c1ccn(n1)C(F)F)C
• InChI: InChI=1S/C17H27F2N5O/c1-13(22-11-9-21(2)10-12-22)14-3-6-23(7-4-14)16(25)15-5-8-24(20-15)17(18)19/h5,8,13-14,17H,3-4,6-7,9-12H2,1-2H3
• InChIKey: SFBQHOCUDSLQIK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-{1-[1-(difluoromethyl)-1H-pyrazole-3-carbonyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• IUPAC传统名: 1-(1-{1-[1-(difluoromethyl)pyrazole-3-carbonyl]piperidin-4-yl}ethyl)-4-methylpiperazine
• 别名: 1-[1-(1-{[1-(difluoromethyl)-1H-pyrazol-3-yl]carbonyl}-4-piperidinyl)ethyl]-4-methylpiperazine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): -1.5718217
• LogD (pH = 7.4): -0.15740025
• Log P: 1.7628083
• 摩尔折射率: 104.2081 cm^3
• 极化性: 35.000984 Å^3
• 极化表面积: 44.61 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: 4
• 质子供体: 0
• Log P: -1.02
• LOG S: -2.23
• 极化表面积: 44.61 Å^2
• 可自由旋转的化学键: 4