2-({2-[1-(pyrrolidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 520263
• 分子式: C19H25N5O
• 平均质量: 339.4347
• 单一同位素质量: 339.20591045
• SMILES: n1(c(ncc1)C1CCN(C(=O)C2CNCC2)CC1)Cc1ncccc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1ccccn1)C1CNCC1
• InChI: InChI=1S/C19H25N5O/c25-19(16-4-8-20-13-16)23-10-5-15(6-11-23)18-22-9-12-24(18)14-17-3-1-2-7-21-17/h1-3,7,9,12,15-16,20H,4-6,8,10-11,13-14H2
• InChIKey: RWYBPXJLEGPURM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-({2-[1-(pyrrolidine-3-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 2-({2-[1-(pyrrolidine-3-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 2-({2-[1-(pyrrolidin-3-ylcarbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -3.6704519
• LogD (pH = 7.4): -2.5757449
• Log P: 0.318226
• 摩尔折射率: 95.9578 cm^3
• 极化性: 37.2912 Å^3
• 极化表面积: 63.05 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: 1
• Log P: -0.03
• LOG S: -1.66
• 极化表面积: 63.05 Å^2
• 可自由旋转的化学键: 4