N-({1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}methyl)acetamide

• ChemBase编号: 489093
• 分子式: C18H24FN3O
• 平均质量: 317.4010632
• 单一同位素质量: 317.19034062
• SMILES: c1(n(c2c(c1)cc(cc2)F)C)CN1CCC(CNC(=O)C)CC1
• Canonical SMILES: CC(=O)NCC1CCN(CC1)Cc1cc2c(n1C)ccc(c2)F
• InChI: InChI=1S/C18H24FN3O/c1-13(23)20-11-14-5-7-22(8-6-14)12-17-10-15-9-16(19)3-4-18(15)21(17)2/h3-4,9-10,14H,5-8,11-12H2,1-2H3,(H,20,23)
• InChIKey: OZIWFLINJVSJRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}methyl)acetamide
• IUPAC传统名: N-({1-[(5-fluoro-1-methylindol-2-yl)methyl]piperidin-4-yl}methyl)acetamide
• 别名: N-({1-[(5-fluoro-1-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}methyl)acetamide

理论计算性质

JChem

• Acid pKa: 16.073866
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.114882
• LogD (pH = 7.4): 0.629625
• Log P: 1.7904088
• 摩尔折射率: 90.3214 cm^3
• 极化性: 35.516426 Å^3
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 1.71
• LOG S: -2.98
• 极化表面积: 37.27 Å^2
• 可自由旋转的化学键: 4