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

• ChemBase编号: 636261
• 分子式: C20H23N5
• 平均质量: 333.43012
• 单一同位素质量: 333.19534576
• SMILES: n1(c(ncc1)C1CCN(c2ncccc2C)CC1)Cc1cnccc1
• Canonical SMILES: Cc1cccnc1N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C20H23N5/c1-16-4-2-9-22-19(16)24-11-6-18(7-12-24)20-23-10-13-25(20)15-17-5-3-8-21-14-17/h2-5,8-10,13-14,18H,6-7,11-12,15H2,1H3
• InChIKey: UTXDSMGGFLZJMM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-methyl-2-{4-[1-(pyridin-3-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 3-methyl-2-{4-[1-(pyridin-3-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 3-methyl-2-{4-[1-(3-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): 0.69013107
• LogD (pH = 7.4): 2.7243838
• Log P: 2.9762697
• 摩尔折射率: 100.2285 cm^3
• 极化性: 37.603046 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: 1.73
• LOG S: -1.81
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 4