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

• ChemBase编号: 327502
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: c1([nH]c2c(c1C)cccc2)CN1CC(CCC(=O)Nc2c(cc(cc2)F)C)CCC1
• Canonical SMILES: Fc1ccc(c(c1)C)NC(=O)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2
• InChI: InChI=1S/C25H30FN3O/c1-17-14-20(26)10-11-22(17)28-25(30)12-9-19-6-5-13-29(15-19)16-24-18(2)21-7-3-4-8-23(21)27-24/h3-4,7-8,10-11,14,19,27H,5-6,9,12-13,15-16H2,1-2H3,(H,28,30)
• InChIKey: XZFPNGCMNKBQOV-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 14.625404
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1495337
• LogD (pH = 7.4): 3.7680676
• Log P: 5.321487
• 摩尔折射率: 121.6218 cm^3
• 极化性: 46.88439 Å^3
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.84
• LOG S: -6.36
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6