4-[(dimethylamino)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)azepan-4-ol

• ChemBase编号: 396824
• 分子式: C18H24FN3O2
• 平均质量: 333.4004632
• 单一同位素质量: 333.18525524
• SMILES: c1([nH]c2c(c1)cc(cc2)F)C(=O)N1CCC(CN(C)C)(O)CCC1
• Canonical SMILES: CN(CC1(O)CCCN(CC1)C(=O)c1[nH]c2c(c1)cc(cc2)F)C
• InChI: InChI=1S/C18H24FN3O2/c1-21(2)12-18(24)6-3-8-22(9-7-18)17(23)16-11-13-10-14(19)4-5-15(13)20-16/h4-5,10-11,20,24H,3,6-9,12H2,1-2H3
• InChIKey: PAMDCDIIYHFVJZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-[(dimethylamino)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)azepan-4-ol
• IUPAC传统名: 4-[(dimethylamino)methyl]-1-(5-fluoro-1H-indole-2-carbonyl)azepan-4-ol
• 别名: 4-[(dimethylamino)methyl]-1-[(5-fluoro-1H-indol-2-yl)carbonyl]-4-azepanol

理论计算性质

JChem

• Acid pKa: 12.397218
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -2.0650392
• LogD (pH = 7.4): -0.55628747
• Log P: 1.2105387
• 摩尔折射率: 92.3878 cm^3
• 极化性: 36.013496 Å^3
• 极化表面积: 59.57 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: 2
• Log P: -0.09
• LOG S: -2.86
• 极化表面积: 59.57 Å^2
• 可自由旋转的化学键: 3