N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-5-methoxy-N-methyl-1H-indole-2-carboxamide

• ChemBase编号: 317567
• 分子式: C25H30FN3O2
• 平均质量: 423.5230032
• 单一同位素质量: 423.23220544
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N(CC1CCN(CCc2ccc(F)cc2)CC1)C
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N(CC1CCN(CC1)CCc1ccc(cc1)F)C
• InChI: InChI=1S/C25H30FN3O2/c1-28(25(30)24-16-20-15-22(31-2)7-8-23(20)27-24)17-19-10-13-29(14-11-19)12-9-18-3-5-21(26)6-4-18/h3-8,15-16,19,27H,9-14,17H2,1-2H3
• InChIKey: RRPBWIRAACBPMA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-5-methoxy-N-methyl-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[2-(4-fluorophenyl)ethyl]piperidin-4-yl}methyl)-5-methoxy-N-methyl-1H-indole-2-carboxamide
• 别名: N-({1-[2-(4-fluorophenyl)ethyl]-4-piperidinyl}methyl)-5-methoxy-N-methyl-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.662877
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 0.6030893
• LogD (pH = 7.4): 2.2211914
• Log P: 3.7755733
• 摩尔折射率: 122.2101 cm^3
• 极化性: 47.426105 Å^3
• 极化表面积: 48.57 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: 3
• 质子供体: 1
• Log P: 3.77
• LOG S: -5.29
• 极化表面积: 48.57 Å^2
• 可自由旋转的化学键: 6