N-[(4-fluorophenyl)methyl]-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}propanamide

• ChemBase编号: 675237
• 分子式: C26H32FN3O2
• 平均质量: 437.5495832
• 单一同位素质量: 437.2478555
• SMILES: c1([nH]c2c(c1C)cc(cc2)OC)CN1CCC(CCC(=O)NCc2ccc(F)cc2)CC1
• Canonical SMILES: COc1ccc2c(c1)c(C)c([nH]2)CN1CCC(CC1)CCC(=O)NCc1ccc(cc1)F
• InChI: InChI=1S/C26H32FN3O2/c1-18-23-15-22(32-2)8-9-24(23)29-25(18)17-30-13-11-19(12-14-30)5-10-26(31)28-16-20-3-6-21(27)7-4-20/h3-4,6-9,15,19,29H,5,10-14,16-17H2,1-2H3,(H,28,31)
• InChIKey: LIXJRTQJVGJBNC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-fluorophenyl)methyl]-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}propanamide
• IUPAC传统名: N-[(4-fluorophenyl)methyl]-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]piperidin-4-yl}propanamide
• 别名: N-(4-fluorobenzyl)-3-{1-[(5-methoxy-3-methyl-1H-indol-2-yl)methyl]-4-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 14.996638
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 1.0637358
• LogD (pH = 7.4): 2.6429858
• Log P: 4.279345
• 摩尔折射率: 126.175 cm^3
• 极化性: 49.47467 Å^3
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 4.55
• LOG S: -5.53
• 极化表面积: 57.36 Å^2
• 可自由旋转的化学键: 7