2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one

• ChemBase编号: 700533
• 分子式: C19H22FN5O
• 平均质量: 355.4092832
• 单一同位素质量: 355.18083857
• SMILES: c1(c([nH]c2c1cccc2F)C)CC(=O)N1CC(c2n(cnn2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nncn1C)Cc1c(C)[nH]c2c1cccc2F
• InChI: InChI=1S/C19H22FN5O/c1-12-15(14-6-3-7-16(20)18(14)22-12)9-17(26)25-8-4-5-13(10-25)19-23-21-11-24(19)2/h3,6-7,11,13,22H,4-5,8-10H2,1-2H3
• InChIKey: KCSCRZUCLFLOCY-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(4-methyl-4H-1,2,4-triazol-3-yl)piperidin-1-yl]ethan-1-one
• IUPAC传统名: 2-(7-fluoro-2-methyl-1H-indol-3-yl)-1-[3-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethanone
• 别名: 7-fluoro-2-methyl-3-{2-[3-(4-methyl-4H-1,2,4-triazol-3-yl)-1-piperidinyl]-2-oxoethyl}-1H-indole

理论计算性质

JChem

• Acid pKa: 14.584073
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.3856996
• LogD (pH = 7.4): 1.3858556
• Log P: 1.3858576
• 摩尔折射率: 99.5844 cm^3
• 极化性: 37.613575 Å^3
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.59
• LOG S: -3.15
• 极化表面积: 66.81 Å^2
• 可自由旋转的化学键: 3