2-(3-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-1H-indol-1-yl)acetamide

• ChemBase编号: 445454
• 分子式: C26H33FN4O
• 平均质量: 436.5648232
• 单一同位素质量: 436.26383992
• SMILES: n1(cc(c2c1cccc2)CN(CC1CCN(CCc2ccc(F)cc2)CC1)C)CC(=O)N
• Canonical SMILES: CN(Cc1cn(c2c1cccc2)CC(=O)N)CC1CCN(CC1)CCc1ccc(cc1)F
• InChI: InChI=1S/C26H33FN4O/c1-29(17-22-18-31(19-26(28)32)25-5-3-2-4-24(22)25)16-21-11-14-30(15-12-21)13-10-20-6-8-23(27)9-7-20/h2-9,18,21H,10-17,19H2,1H3,(H2,28,32)
• InChIKey: PBHWDKMFZGYYHA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}-1H-indol-1-yl)acetamide
• IUPAC传统名: 2-(3-{[({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)(methyl)amino]methyl}indol-1-yl)acetamide
• 别名: 2-(3-{[({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)(methyl)amino]methyl}-1H-indol-1-yl)acetamide

理论计算性质

JChem

• Acid pKa: 16.17647
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.2035308
• LogD (pH = 7.4): -0.87703353
• Log P: 3.5513644
• 摩尔折射率: 128.3438 cm^3
• 极化性: 50.341595 Å^3
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 9
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 3.83
• LOG S: -3.33
• 极化表面积: 54.5 Å^2
• 可自由旋转的化学键: 9