1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-4-phenylpiperidin-4-ol

• ChemBase编号: 858904
• 分子式: C22H24N2O3
• 平均质量: 364.43756
• 单一同位素质量: 364.17869264
• SMILES: c1(n(c2c(c1)cc(cc2)OC)C)C(=O)N1CCC(CC1)(c1ccccc1)O
• Canonical SMILES: COc1ccc2c(c1)cc(n2C)C(=O)N1CCC(CC1)(O)c1ccccc1
• InChI: InChI=1S/C22H24N2O3/c1-23-19-9-8-18(27-2)14-16(19)15-20(23)21(25)24-12-10-22(26,11-13-24)17-6-4-3-5-7-17/h3-9,14-15,26H,10-13H2,1-2H3
• InChIKey: IPJZOPDWHPMHAS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(5-methoxy-1-methyl-1H-indole-2-carbonyl)-4-phenylpiperidin-4-ol
• IUPAC传统名: 1-(5-methoxy-1-methylindole-2-carbonyl)-4-phenylpiperidin-4-ol
• 别名: 1-[(5-methoxy-1-methyl-1H-indol-2-yl)carbonyl]-4-phenyl-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.997431
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.3223076
• LogD (pH = 7.4): 2.3223076
• Log P: 2.3223076
• 摩尔折射率: 105.4802 cm^3
• 极化性: 41.34241 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.64
• LOG S: -3.26
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 3