3-({2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine

• ChemBase编号: 379121
• 分子式: C19H19ClN4OS
• 平均质量: 386.89836
• 单一同位素质量: 386.09680993
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2sc(cc2)Cl)CC1)Cc1cnccc1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCC(CC1)c1nccn1Cc1cccnc1
• InChI: InChI=1S/C19H19ClN4OS/c20-17-4-3-16(26-17)19(25)23-9-5-15(6-10-23)18-22-8-11-24(18)13-14-2-1-7-21-12-14/h1-4,7-8,11-12,15H,5-6,9-10,13H2
• InChIKey: FEUJCRQOMOBQPA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-({2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 3-({2-[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 3-[(2-{1-[(5-chloro-2-thienyl)carbonyl]piperidin-4-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.13017
• LogD (pH = 7.4): 2.9281008
• Log P: 2.9589338
• 摩尔折射率: 102.3285 cm^3
• 极化性: 39.13602 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: 2.03
• LOG S: -2.45
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4