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

• ChemBase编号: 844051
• 分子式: C20H22N4OS
• 平均质量: 366.47988
• 单一同位素质量: 366.15143234
• SMILES: n1(c(ncc1)C1CCN(C(=O)c2c(ccs2)C)CC1)Cc1ccncc1
• Canonical SMILES: Cc1ccsc1C(=O)N1CCC(CC1)c1nccn1Cc1ccncc1
• InChI: InChI=1S/C20H22N4OS/c1-15-6-13-26-18(15)20(25)23-10-4-17(5-11-23)19-22-9-12-24(19)14-16-2-7-21-8-3-16/h2-3,6-9,12-13,17H,4-5,10-11,14H2,1H3
• InChIKey: PIGCGHMTQZRNEC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-({2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]-1H-imidazol-1-yl}methyl)pyridine
• IUPAC传统名: 4-({2-[1-(3-methylthiophene-2-carbonyl)piperidin-4-yl]imidazol-1-yl}methyl)pyridine
• 别名: 4-[(2-{1-[(3-methyl-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): 1.772636
• LogD (pH = 7.4): 2.6690273
• Log P: 2.7023146
• 摩尔折射率: 103.405 cm^3
• 极化性: 38.933083 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: 1.64
• LOG S: -1.97
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 4