[1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 406755
• 分子式: C23H23ClF2N2O2
• 平均质量: 432.8907264
• 单一同位素质量: 432.14161211
• SMILES: c1([nH]c2c(c1C)cc(cc2)Cl)C(=O)N1CC(Cc2c(cc(cc2)F)F)(CO)CCC1
• Canonical SMILES: OCC1(CCCN(C1)C(=O)c1[nH]c2c(c1C)cc(cc2)Cl)Cc1ccc(cc1F)F
• InChI: InChI=1S/C23H23ClF2N2O2/c1-14-18-9-16(24)4-6-20(18)27-21(14)22(30)28-8-2-7-23(12-28,13-29)11-15-3-5-17(25)10-19(15)26/h3-6,9-10,27,29H,2,7-8,11-13H2,1H3
• InChIKey: ZMWDLJJIZYIZAB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [1-(5-chloro-3-methyl-1H-indole-2-carbonyl)-3-[(2,4-difluorophenyl)methyl]piperidin-3-yl]methanol
• 别名: [1-[(5-chloro-3-methyl-1H-indol-2-yl)carbonyl]-3-(2,4-difluorobenzyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 13.393774
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 4.583812
• LogD (pH = 7.4): 4.583812
• Log P: 4.5838127
• 摩尔折射率: 113.655 cm^3
• 极化性: 43.718582 Å^3
• 极化表面积: 56.33 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: 2
• 质子供体: 2
• Log P: 4.24
• LOG S: -6.35
• 极化表面积: 56.33 Å^2
• 可自由旋转的化学键: 4