3-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-indole

• ChemBase编号: 849476
• 分子式: C20H22N2OS
• 平均质量: 338.46648
• 单一同位素质量: 338.14528433
• SMILES: c1(c[nH]c2c1cccc2)CN1CC(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: O=C(c1sccc1C)C1CCCN(C1)Cc1c[nH]c2c1cccc2
• InChI: InChI=1S/C20H22N2OS/c1-14-8-10-24-20(14)19(23)15-5-4-9-22(12-15)13-16-11-21-18-7-3-2-6-17(16)18/h2-3,6-8,10-11,15,21H,4-5,9,12-13H2,1H3
• InChIKey: CEIGJLJPZNTIDK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-indole
• IUPAC传统名: 3-{[3-(3-methylthiophene-2-carbonyl)piperidin-1-yl]methyl}-1H-indole
• 别名: [1-(1H-indol-3-ylmethyl)-3-piperidinyl](3-methyl-2-thienyl)methanone

理论计算性质

JChem

• Acid pKa: 15.431405
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 1.6345272
• LogD (pH = 7.4): 3.3999262
• Log P: 4.4229646
• 摩尔折射率: 99.6633 cm^3
• 极化性: 39.312252 Å^3
• 极化表面积: 36.1 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: 1
• Log P: 4.4
• LOG S: -4.2
• 极化表面积: 36.1 Å^2
• 可自由旋转的化学键: 4