N-ethyl-N-({1-[2-(3-fluorophenyl)ethyl]piperidin-3-yl}methyl)-1H-indole-5-carboxamide

• ChemBase编号: 332484
• 分子式: C25H30FN3O
• 平均质量: 407.5236032
• 单一同位素质量: 407.23729082
• SMILES: C(=O)(N(CC1CN(CCc2cc(F)ccc2)CCC1)CC)c1cc2c([nH]cc2)cc1
• Canonical SMILES: CCN(C(=O)c1ccc2c(c1)cc[nH]2)CC1CCCN(C1)CCc1cccc(c1)F
• InChI: InChI=1S/C25H30FN3O/c1-2-29(25(30)22-8-9-24-21(16-22)10-12-27-24)18-20-6-4-13-28(17-20)14-11-19-5-3-7-23(26)15-19/h3,5,7-10,12,15-16,20,27H,2,4,6,11,13-14,17-18H2,1H3
• InChIKey: ZYQKQIGNJRYHJT-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 15.9169855
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.4531049
• LogD (pH = 7.4): 3.1828713
• Log P: 4.411608
• 摩尔折射率: 120.5192 cm^3
• 极化性: 46.756943 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 4.18
• LOG S: -5.44
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 6