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

• ChemBase编号: 762433
• 分子式: C19H19ClN4OS
• 平均质量: 386.89836
• 单一同位素质量: 386.09680993
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2sc(cc2)Cl)CCC1
• Canonical SMILES: Clc1ccc(s1)C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C19H19ClN4OS/c20-17-4-3-16(26-17)19(25)24-10-1-2-15(13-24)18-22-9-11-23(18)12-14-5-7-21-8-6-14/h3-9,11,15H,1-2,10,12-13H2
• InChIKey: LYGPBAKUKNJZRH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(5-chlorothiophene-2-carbonyl)piperidin-3-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(5-chloro-2-thienyl)carbonyl]piperidin-3-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): 2.1991844
• LogD (pH = 7.4): 3.0831606
• Log P: 3.1148415
• 摩尔折射率: 102.1745 cm^3
• 极化性: 39.134357 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: 2.07
• LOG S: -2.49
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4