1-[4-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one

• ChemBase编号: 363675
• 分子式: C17H23N3OS
• 平均质量: 317.44902
• 单一同位素质量: 317.15618337
• SMILES: n1(c(ncc1)C)CC1CCN(Cc2cc(sc2)C(=O)C)CC1
• Canonical SMILES: CC(=O)c1scc(c1)CN1CCC(CC1)Cn1ccnc1C
• InChI: InChI=1S/C17H23N3OS/c1-13(21)17-9-16(12-22-17)10-19-6-3-15(4-7-19)11-20-8-5-18-14(20)2/h5,8-9,12,15H,3-4,6-7,10-11H2,1-2H3
• InChIKey: SFVWNIFCPCFYAV-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethan-1-one
• IUPAC传统名: 1-[4-({4-[(2-methylimidazol-1-yl)methyl]piperidin-1-yl}methyl)thiophen-2-yl]ethanone
• 别名: 1-[4-({4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidin-1-yl}methyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.913761
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): -0.97322375
• LogD (pH = 7.4): 1.3116992
• Log P: 1.8839254
• 摩尔折射率: 90.5246 cm^3
• 极化性: 34.508892 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.2
• LOG S: -1.53
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 5