N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine

• ChemBase编号: 318305
• 分子式: C23H28FN5
• 平均质量: 393.5003232
• 单一同位素质量: 393.23287414
• SMILES: n1(c(c(cn1)C(NC1CCN(Cc2ncccc2)CC1)C)C)c1cc(F)ccc1
• Canonical SMILES: Fc1cccc(c1)n1ncc(c1C)C(NC1CCN(CC1)Cc1ccccn1)C
• InChI: InChI=1S/C23H28FN5/c1-17(23-15-26-29(18(23)2)22-8-5-6-19(24)14-22)27-20-9-12-28(13-10-20)16-21-7-3-4-11-25-21/h3-8,11,14-15,17,20,27H,9-10,12-13,16H2,1-2H3
• InChIKey: YPUQFXAJHDPBNL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{1-[1-(3-fluorophenyl)-5-methyl-1H-pyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• IUPAC传统名: N-{1-[1-(3-fluorophenyl)-5-methylpyrazol-4-yl]ethyl}-1-(pyridin-2-ylmethyl)piperidin-4-amine
• 别名: N-{1-[1-(3-fluorophenyl)-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): -0.7320957
• LogD (pH = 7.4): 0.8740227
• Log P: 2.9913301
• 摩尔折射率: 114.8372 cm^3
• 极化性: 44.572254 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: 2.79
• LOG S: -4.31
• 极化表面积: 45.98 Å^2
• 可自由旋转的化学键: 6