5-fluoro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide

• ChemBase编号: 622655
• 分子式: C23H26FN3O
• 平均质量: 379.4704432
• 单一同位素质量: 379.20599069
• SMILES: c1(C(=O)N(C2CN(CCc3ccccc3)CCC2)C)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N(C1CCCN(C1)CCc1ccccc1)C
• InChI: InChI=1S/C23H26FN3O/c1-26(23(28)22-15-18-14-19(24)9-10-21(18)25-22)20-8-5-12-27(16-20)13-11-17-6-3-2-4-7-17/h2-4,6-7,9-10,14-15,20,25H,5,8,11-13,16H2,1H3
• InChIKey: WIUSSBJJGYJQRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-fluoro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• IUPAC传统名: 5-fluoro-N-methyl-N-[1-(2-phenylethyl)piperidin-3-yl]-1H-indole-2-carboxamide
• 别名: 5-fluoro-N-methyl-N-[1-(2-phenylethyl)-3-piperidinyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.400021
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.045305
• LogD (pH = 7.4): 2.794547
• Log P: 3.9300466
• 摩尔折射率: 110.7081 cm^3
• 极化性: 43.076687 Å^3
• 极化表面积: 39.34 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: 1
• Log P: 4.4
• LOG S: -5.19
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 5