4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide

• ChemBase编号: 438007
• 分子式: C21H24FN5O
• 平均质量: 381.4465632
• 单一同位素质量: 381.19648863
• SMILES: c1([nH]c2c(c1C)cc(cc2)F)CN1CC(C(=O)NCc2ncccc2)NCC1
• Canonical SMILES: O=C(C1NCCN(C1)Cc1[nH]c2c(c1C)cc(cc2)F)NCc1ccccn1
• InChI: InChI=1S/C21H24FN5O/c1-14-17-10-15(22)5-6-18(17)26-19(14)12-27-9-8-24-20(13-27)21(28)25-11-16-4-2-3-7-23-16/h2-7,10,20,24,26H,8-9,11-13H2,1H3,(H,25,28)
• InChIKey: DUSSZOFCEPVCPB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• IUPAC传统名: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(pyridin-2-ylmethyl)piperazine-2-carboxamide
• 别名: 4-[(5-fluoro-3-methyl-1H-indol-2-yl)methyl]-N-(2-pyridinylmethyl)-2-piperazinecarboxamide

理论计算性质

JChem

• Acid pKa: 13.313705
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -0.91533816
• LogD (pH = 7.4): 0.8574387
• Log P: 1.7485462
• 摩尔折射率: 106.06 cm^3
• 极化性: 42.056892 Å^3
• 极化表面积: 73.05 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: 4
• 质子供体: 3
• Log P: 1.23
• LOG S: -1.73
• 极化表面积: 73.05 Å^2
• 可自由旋转的化学键: 5