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

• ChemBase编号: 605877
• 分子式: C21H25N5S
• 平均质量: 379.5217
• 单一同位素质量: 379.18306683
• SMILES: n1(c(ncc1)C1CCN(c2ncc(cc2)CSC)CC1)Cc1ccncc1
• Canonical SMILES: CSCc1ccc(nc1)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C21H25N5S/c1-27-16-18-2-3-20(24-14-18)25-11-6-19(7-12-25)21-23-10-13-26(21)15-17-4-8-22-9-5-17/h2-5,8-10,13-14,19H,6-7,11-12,15-16H2,1H3
• InChIKey: TVCAZVMDYHABKA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(methylsulfanyl)methyl]-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine
• IUPAC传统名: 5-[(methylsulfanyl)methyl]-2-{4-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}pyridine
• 别名: 5-[(methylthio)methyl]-2-{4-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4334918
• LogD (pH = 7.4): 3.1771648
• Log P: 3.3338773
• 摩尔折射率: 112.6828 cm^3
• 极化性: 42.577618 Å^3
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.61
• LOG S: -2.04
• 极化表面积: 46.84 Å^2
• 可自由旋转的化学键: 6