2-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline

• ChemBase编号: 538090
• 分子式: C23H24FN3O
• 平均质量: 377.4545632
• 单一同位素质量: 377.19034062
• SMILES: c1(C(=O)N2CC(N3Cc4c(CC3)cccc4)CCC2)[nH]c2c(c1)cc(cc2)F
• Canonical SMILES: Fc1ccc2c(c1)cc([nH]2)C(=O)N1CCCC(C1)N1CCc2c(C1)cccc2
• InChI: InChI=1S/C23H24FN3O/c24-19-7-8-21-18(12-19)13-22(25-21)23(28)27-10-3-6-20(15-27)26-11-9-16-4-1-2-5-17(16)14-26/h1-2,4-5,7-8,12-13,20,25H,3,6,9-11,14-15H2
• InChIKey: PVMRBQCHPYTUED-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]-1,2,3,4-tetrahydroisoquinoline
• IUPAC传统名: 2-[1-(5-fluoro-1H-indole-2-carbonyl)piperidin-3-yl]-3,4-dihydro-1H-isoquinoline
• 别名: 2-{1-[(5-fluoro-1H-indol-2-yl)carbonyl]-3-piperidinyl}-1,2,3,4-tetrahydroisoquinoline

理论计算性质

JChem

• Acid pKa: 12.399601
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.0416211
• LogD (pH = 7.4): 2.815751
• Log P: 3.681274
• 摩尔折射率: 109.2627 cm^3
• 极化性: 42.338993 Å^3
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 2.42
• LOG S: -4.02
• 极化表面积: 39.34 Å^2
• 可自由旋转的化学键: 2