3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide

• ChemBase编号: 466126
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: c1([nH]c2c(c1C)cccc2C)CN1CC(CCC(=O)Nc2c(F)cccc2)CCC1
• Canonical SMILES: O=C(Nc1ccccc1F)CCC1CCCN(C1)Cc1[nH]c2c(c1C)cccc2C
• InChI: InChI=1S/C25H30FN3O/c1-17-7-5-9-20-18(2)23(28-25(17)20)16-29-14-6-8-19(15-29)12-13-24(30)27-22-11-4-3-10-21(22)26/h3-5,7,9-11,19,28H,6,8,12-16H2,1-2H3,(H,27,30)
• InChIKey: DMWUPEYBOHIFEE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• IUPAC传统名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]piperidin-3-yl}-N-(2-fluorophenyl)propanamide
• 别名: 3-{1-[(3,7-dimethyl-1H-indol-2-yl)methyl]-3-piperidinyl}-N-(2-fluorophenyl)propanamide

理论计算性质

JChem

• Acid pKa: 11.974795
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.1601007
• LogD (pH = 7.4): 3.7869644
• Log P: 5.321487
• 摩尔折射率: 121.6218 cm^3
• 极化性: 46.884422 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: 4.89
• LOG S: -6.35
• 极化表面积: 48.13 Å^2
• 可自由旋转的化学键: 6