2-methyl-6-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine

• ChemBase编号: 463224
• 分子式: C21H23N5O
• 平均质量: 361.44022
• 单一同位素质量: 361.19026038
• SMILES: c1(n(ccn1)Cc1ncccc1)C1CN(C(=O)c2nc(ccc2)C)CCC1
• Canonical SMILES: Cc1cccc(n1)C(=O)N1CCCC(C1)c1nccn1Cc1ccccn1
• InChI: InChI=1S/C21H23N5O/c1-16-6-4-9-19(24-16)21(27)26-12-5-7-17(14-26)20-23-11-13-25(20)15-18-8-2-3-10-22-18/h2-4,6,8-11,13,17H,5,7,12,14-15H2,1H3
• InChIKey: AGRVXSRGIVATFS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methyl-6-{3-[1-(pyridin-2-ylmethyl)-1H-imidazol-2-yl]piperidine-1-carbonyl}pyridine
• IUPAC传统名: 2-methyl-6-{3-[1-(pyridin-2-ylmethyl)imidazol-2-yl]piperidine-1-carbonyl}pyridine
• 别名: 2-methyl-6-({3-[1-(2-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}carbonyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.0726951
• LogD (pH = 7.4): 1.7856013
• Log P: 1.8129393
• 摩尔折射率: 102.8603 cm^3
• 极化性: 39.37619 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.49
• LOG S: -0.95
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 4