3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine

• ChemBase编号: 367737
• 分子式: C22H24N4O
• 平均质量: 360.45216
• 单一同位素质量: 360.19501141
• SMILES: c1(C(=O)N2CC(Cn3cncc3)CCC2)c(c2ccccc2)ccnc1C
• Canonical SMILES: O=C(c1c(C)nccc1c1ccccc1)N1CCCC(C1)Cn1cncc1
• InChI: InChI=1S/C22H24N4O/c1-17-21(20(9-10-24-17)19-7-3-2-4-8-19)22(27)26-12-5-6-18(15-26)14-25-13-11-23-16-25/h2-4,7-11,13,16,18H,5-6,12,14-15H2,1H3
• InChIKey: KPWRBWAFTMUKSC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[3-(1H-imidazol-1-ylmethyl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine
• IUPAC传统名: 3-[3-(imidazol-1-ylmethyl)piperidine-1-carbonyl]-2-methyl-4-phenylpyridine
• 别名: 3-{[3-(1H-imidazol-1-ylmethyl)-1-piperidinyl]carbonyl}-2-methyl-4-phenylpyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.6110139
• LogD (pH = 7.4): 2.1795084
• Log P: 2.2494073
• 摩尔折射率: 106.5923 cm^3
• 极化性: 41.729294 Å^3
• 极化表面积: 51.02 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: 3
• 质子供体: 0
• Log P: 1.59
• LOG S: -3.19
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4