N-[2-(dimethylamino)ethyl]-3-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propanamide

• ChemBase编号: 373810
• 分子式: C22H32FN5O
• 平均质量: 401.5207832
• 单一同位素质量: 401.25908889
• SMILES: n1(ncc(c1)CN1CCC(CCC(=O)NCCN(C)C)CC1)c1ccc(cc1)F
• Canonical SMILES: CN(CCNC(=O)CCC1CCN(CC1)Cc1cnn(c1)c1ccc(cc1)F)C
• InChI: InChI=1S/C22H32FN5O/c1-26(2)14-11-24-22(29)8-3-18-9-12-27(13-10-18)16-19-15-25-28(17-19)21-6-4-20(23)5-7-21/h4-7,15,17-18H,3,8-14,16H2,1-2H3,(H,24,29)
• InChIKey: XFWVSTXZDGOALY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[2-(dimethylamino)ethyl]-3-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}piperidin-4-yl)propanamide
• IUPAC传统名: N-[2-(dimethylamino)ethyl]-3-(1-{[1-(4-fluorophenyl)pyrazol-4-yl]methyl}piperidin-4-yl)propanamide
• 别名: N-[2-(dimethylamino)ethyl]-3-(1-{[1-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl}-4-piperidinyl)propanamide

理论计算性质

JChem

• Acid pKa: 15.924252
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.495418
• LogD (pH = 7.4): 6.899504E-4
• Log P: 2.2848217
• 摩尔折射率: 115.4748 cm^3
• 极化性: 44.52291 Å^3
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: 2.96
• LOG S: -3.38
• 极化表面积: 53.4 Å^2
• 可自由旋转的化学键: 8