N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 348414
• 分子式: C23H27F2N5
• 平均质量: 411.4907864
• 单一同位素质量: 411.22345233
• SMILES: n1(c(c(cn1)C(NC1CCN(Cc2ncccc2)CC1)C)C)c1c(cc(cc1)F)F
• Canonical SMILES: Fc1ccc(c(c1)F)n1ncc(c1C)C(NC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C23H27F2N5/c1-16(21-14-27-30(17(21)2)23-7-6-18(24)13-22(23)25)28-19-8-11-29(12-9-19)15-20-5-3-4-10-26-20/h3-7,10,13-14,16,19,28H,8-9,11-12,15H2,1-2H3
• InChIKey: FPUZFZQRFMKRNP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{1-[1-(2,4-difluorophenyl)-5-methylpyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-{1-[1-(2,4-difluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(2-pyridinylmethyl)-4-piperidinamine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.589074
• LogD (pH = 7.4): 1.0183831
• Log P: 3.134032
• 摩尔折射率: 115.0536 cm^3
• 极化性: 44.222076 Å^3
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.99
• LOG S: -4.56
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6