N-cyclopropyl-3-{1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}propanamide

• ChemBase编号: 836137
• 分子式: C22H28FN3O2
• 平均质量: 385.4750232
• 单一同位素质量: 385.21655537
• SMILES: c1(c([nH]c2c1cc(cc2)F)C)CC(=O)N1CC(CCC(=O)NC2CC2)CCC1
• Canonical SMILES: O=C(NC1CC1)CCC1CCCN(C1)C(=O)Cc1c(C)[nH]c2c1cc(F)cc2
• InChI: InChI=1S/C22H28FN3O2/c1-14-18(19-11-16(23)5-8-20(19)24-14)12-22(28)26-10-2-3-15(13-26)4-9-21(27)25-17-6-7-17/h5,8,11,15,17,24H,2-4,6-7,9-10,12-13H2,1H3,(H,25,27)
• InChIKey: NPFQVJHSHPJNSK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-cyclopropyl-3-{1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}propanamide
• IUPAC传统名: N-cyclopropyl-3-{1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]piperidin-3-yl}propanamide
• 别名: N-cyclopropyl-3-{1-[(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-3-piperidinyl}propanamide

理论计算性质

JChem

• Acid pKa: 15.720146
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 2.358961
• LogD (pH = 7.4): 2.3589613
• Log P: 2.3589613
• 摩尔折射率: 106.8449 cm^3
• 极化性: 41.840508 Å^3
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 3.57
• LOG S: -5.37
• 极化表面积: 65.2 Å^2
• 可自由旋转的化学键: 6