N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide

• ChemBase编号: 417235
• 分子式: C22H25N5O2
• 平均质量: 391.4662
• 单一同位素质量: 391.20082507
• SMILES: c1([nH]c2c(c1)cccc2)C(=O)NCC1CN(C(=O)c2nc(nc(c2)C)C)CCC1
• Canonical SMILES: Cc1nc(C)nc(c1)C(=O)N1CCCC(C1)CNC(=O)c1cc2c([nH]1)cccc2
• InChI: InChI=1S/C22H25N5O2/c1-14-10-20(25-15(2)24-14)22(29)27-9-5-6-16(13-27)12-23-21(28)19-11-17-7-3-4-8-18(17)26-19/h3-4,7-8,10-11,16,26H,5-6,9,12-13H2,1-2H3,(H,23,28)
• InChIKey: WIFZSSDXKZDCNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• IUPAC传统名: N-{[1-(2,6-dimethylpyrimidine-4-carbonyl)piperidin-3-yl]methyl}-1H-indole-2-carboxamide
• 别名: N-({1-[(2,6-dimethyl-4-pyrimidinyl)carbonyl]-3-piperidinyl}methyl)-1H-indole-2-carboxamide

理论计算性质

JChem

• Acid pKa: 12.3706875
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.7010163
• LogD (pH = 7.4): 1.7011158
• Log P: 1.7011211
• 摩尔折射率: 111.6173 cm^3
• 极化性: 42.862926 Å^3
• 极化表面积: 90.98 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: 4
• 质子供体: 2
• Log P: 1.49
• LOG S: -5.89
• 极化表面积: 90.98 Å^2
• 可自由旋转的化学键: 4