3-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-1-methyl-1H-indole

• ChemBase编号: 600762
• 分子式: C23H26N2O2
• 平均质量: 362.46474
• 单一同位素质量: 362.19942808
• SMILES: c1(cn(c2c1cccc2)C)CN1CC(C(=O)c2cc(OC)ccc2)CCC1
• Canonical SMILES: COc1cccc(c1)C(=O)C1CCCN(C1)Cc1cn(c2c1cccc2)C
• InChI: InChI=1S/C23H26N2O2/c1-24-14-19(21-10-3-4-11-22(21)24)16-25-12-6-8-18(15-25)23(26)17-7-5-9-20(13-17)27-2/h3-5,7,9-11,13-14,18H,6,8,12,15-16H2,1-2H3
• InChIKey: SASKKZBPJPOHIZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-1-methyl-1H-indole
• IUPAC传统名: 3-{[3-(3-methoxybenzoyl)piperidin-1-yl]methyl}-1-methylindole
• 别名: (3-methoxyphenyl){1-[(1-methyl-1H-indol-3-yl)methyl]-3-piperidinyl}methanone

理论计算性质

JChem

• Acid pKa: 16.349642
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.0172378
• LogD (pH = 7.4): 2.7137325
• Log P: 4.0626664
• 摩尔折射率: 109.0921 cm^3
• 极化性: 43.19498 Å^3
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 4.81
• LOG S: -4.02
• 极化表面积: 34.47 Å^2
• 可自由旋转的化学键: 4