2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-5-methoxy-1H-indole

• ChemBase编号: 330200
• 分子式: C21H21FN2O3
• 平均质量: 368.4014432
• 单一同位素质量: 368.15362076
• SMILES: c1([nH]c2c(c1)cc(cc2)OC)C(=O)N1CCC(Oc2cc(F)ccc2)CC1
• Canonical SMILES: COc1ccc2c(c1)cc([nH]2)C(=O)N1CCC(CC1)Oc1cccc(c1)F
• InChI: InChI=1S/C21H21FN2O3/c1-26-17-5-6-19-14(11-17)12-20(23-19)21(25)24-9-7-16(8-10-24)27-18-4-2-3-15(22)13-18/h2-6,11-13,16,23H,7-10H2,1H3
• InChIKey: PEHLMEXCRLZGDQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-5-methoxy-1H-indole
• IUPAC传统名: 2-[4-(3-fluorophenoxy)piperidine-1-carbonyl]-5-methoxy-1H-indole
• 别名: 2-{[4-(3-fluorophenoxy)-1-piperidinyl]carbonyl}-5-methoxy-1H-indole

理论计算性质

JChem

• Acid pKa: 12.657262
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.9272432
• LogD (pH = 7.4): 2.927241
• Log P: 2.9272432
• 摩尔折射率: 100.5576 cm^3
• 极化性: 39.2882 Å^3
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 2.2
• LOG S: -3.77
• 极化表面积: 54.56 Å^2
• 可自由旋转的化学键: 4