N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide

• ChemBase编号: 561086
• 分子式: C24H28N4O2
• 平均质量: 404.50472
• 单一同位素质量: 404.22122616
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)NCCc2ccccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2)NCCc1ccccc1
• InChI: InChI=1S/C24H28N4O2/c29-23(22-15-20-10-4-5-11-21(20)27-22)26-16-19-9-6-14-28(17-19)24(30)25-13-12-18-7-2-1-3-8-18/h1-5,7-8,10-11,15,19,27H,6,9,12-14,16-17H2,(H,25,30)(H,26,29)
• InChIKey: ZKOAEKNJXBXZRK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• IUPAC传统名: N-({1-[(2-phenylethyl)carbamoyl]piperidin-3-yl}methyl)-1H-indole-2-carboxamide
• 别名: N-[(1-{[(2-phenylethyl)amino]carbonyl}-3-piperidinyl)methyl]-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.370311
• 质子受体: 2
• 质子供体: 3
• LogD (pH = 5.5): 2.7254477
• LogD (pH = 7.4): 2.725444
• Log P: 2.7254481
• 摩尔折射率: 118.3796 cm^3
• 极化性: 46.164726 Å^3
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 3
• Log P: 3.46
• LOG S: -6.67
• 极化表面积: 77.23 Å^2
• 可自由旋转的化学键: 6