5-methyl-2-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-imidazole-4-carboxamide

• ChemBase编号: 633072
• 分子式: C22H25N5O
• 平均质量: 375.4668
• 单一同位素质量: 375.20591045
• SMILES: c1(nc([nH]c1C)c1ccccc1)C(=O)NC1CN(Cc2ncccc2)CCC1
• Canonical SMILES: O=C(c1nc([nH]c1C)c1ccccc1)NC1CCCN(C1)Cc1ccccn1
• InChI: InChI=1S/C22H25N5O/c1-16-20(26-21(24-16)17-8-3-2-4-9-17)22(28)25-19-11-7-13-27(15-19)14-18-10-5-6-12-23-18/h2-6,8-10,12,19H,7,11,13-15H2,1H3,(H,24,26)(H,25,28)
• InChIKey: ZNBQTTGKMIQGNN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-2-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-imidazole-4-carboxamide
• IUPAC传统名: 5-methyl-2-phenyl-N-[1-(pyridin-2-ylmethyl)piperidin-3-yl]-1H-imidazole-4-carboxamide
• 别名: 5-methyl-2-phenyl-N-[1-(2-pyridinylmethyl)-3-piperidinyl]-1H-imidazole-4-carboxamide

理论计算性质

JChem

• Acid pKa: 9.612765
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.5321984
• LogD (pH = 7.4): 2.5535467
• Log P: 2.6117556
• 摩尔折射率: 120.031 cm^3
• 极化性: 42.560436 Å^3
• 极化表面积: 73.91 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: 2
• Log P: 3.05
• LOG S: -5.17
• 极化表面积: 73.91 Å^2
• 可自由旋转的化学键: 5