4-fluoro-N-({1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}methyl)benzamide

• ChemBase编号: 531333
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(c([nH]c2c1cccc2)C)CN1CC(CNC(=O)c2ccc(cc2)F)CCC1
• Canonical SMILES: Fc1ccc(cc1)C(=O)NCC1CCCN(C1)Cc1c(C)[nH]c2c1cccc2
• InChI: InChI=1S/C23H26FN3O/c1-16-21(20-6-2-3-7-22(20)26-16)15-27-12-4-5-17(14-27)13-25-23(28)18-8-10-19(24)11-9-18/h2-3,6-11,17,26H,4-5,12-15H2,1H3,(H,25,28)
• InChIKey: DQZYTKMEEFDMDB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-fluoro-N-({1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}methyl)benzamide
• IUPAC传统名: 4-fluoro-N-({1-[(2-methyl-1H-indol-3-yl)methyl]piperidin-3-yl}methyl)benzamide
• 别名: 4-fluoro-N-({1-[(2-methyl-1H-indol-3-yl)methyl]-3-piperidinyl}methyl)benzamide

理论计算性质

JChem

• Acid pKa: 14.746726
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 0.3622003
• LogD (pH = 7.4): 1.6631525
• Log P: 3.7420242
• 摩尔折射率: 111.2686 cm^3
• 极化性: 43.060303 Å^3
• 极化表面积: 48.13 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: 2
• 质子供体: 2
• Log P: 4.11
• LOG S: -5.43
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 5