2-(2-methyl-1H-indol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide

• ChemBase编号: 829035
• 分子式: C20H23N5O
• 平均质量: 349.42952
• 单一同位素质量: 349.19026038
• SMILES: c1(c([nH]c2c1cccc2)C)CC(=O)NC1CN(c2ncccn2)CCC1
• Canonical SMILES: O=C(Cc1c(C)[nH]c2c1cccc2)NC1CCCN(C1)c1ncccn1
• InChI: InChI=1S/C20H23N5O/c1-14-17(16-7-2-3-8-18(16)23-14)12-19(26)24-15-6-4-11-25(13-15)20-21-9-5-10-22-20/h2-3,5,7-10,15,23H,4,6,11-13H2,1H3,(H,24,26)
• InChIKey: JUCCDUWFERHFTQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(2-methyl-1H-indol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• IUPAC传统名: 2-(2-methyl-1H-indol-3-yl)-N-[1-(pyrimidin-2-yl)piperidin-3-yl]acetamide
• 别名: 2-(2-methyl-1H-indol-3-yl)-N-[1-(2-pyrimidinyl)-3-piperidinyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.330195
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.4544847
• LogD (pH = 7.4): 2.4566283
• Log P: 2.4566557
• 摩尔折射率: 102.6598 cm^3
• 极化性: 39.61103 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 2.31
• LOG S: -3.72
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 4