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

• ChemBase编号: 345726
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(c2c(cncc2)C)CCC1
• Canonical SMILES: Cc1cnccc1N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H23N5/c1-16-13-22-9-6-19(16)24-11-2-3-18(15-24)20-23-10-12-25(20)14-17-4-7-21-8-5-17/h4-10,12-13,18H,2-3,11,14-15H2,1H3
• InChIKey: YNGQQPNZHZWPPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-4-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-methyl-4-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-methyl-4-{3-[1-(4-pyridinylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.36606032
• LogD (pH = 7.4): 1.5036523
• Log P: 2.5377197
• 摩尔折射率: 99.761 cm^3
• 极化性: 37.59662 Å^3
• 极化表面积: 46.84 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: 1.69
• LOG S: -1.77
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4