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

• ChemBase编号: 481287
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)c2c(ccs2)C)CCC1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCCC(C1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H22N4OS/c1-15-6-12-26-18(15)20(25)24-10-2-3-17(14-24)19-22-9-11-23(19)13-16-4-7-21-8-5-16/h4-9,11-12,17H,2-3,10,13-14H2,1H3
• InChIKey: MDTLSDKXVZVJQP-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

Provided by Chembridge

• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4
• 质子受体: 3
• 质子供体: 0
• Log P: 1.69
• LOG S: -2.02

JChem

• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9425651
• LogD (pH = 7.4): 2.8265414
• Log P: 2.858222
• 摩尔折射率: 103.251 cm^3
• 极化性: 38.932995 Å^3
• 极化表面积: 51.02 Å^2