2-(5-acetylthiophen-3-yl)-1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one

• ChemBase编号: 382498
• 分子式: C20H25N3O2S
• 平均质量: 371.4964
• 单一同位素质量: 371.16674806
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)Cc2cc(sc2)C(=O)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)Cc1csc(c1)C(=O)C
• InChI: InChI=1S/C20H25N3O2S/c1-14(24)18-9-16(13-26-18)10-19(25)22-7-2-3-17(12-22)20-21-6-8-23(20)11-15-4-5-15/h6,8-9,13,15,17H,2-5,7,10-12H2,1H3
• InChIKey: VSBNOSDNJJETIS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(5-acetylthiophen-3-yl)-1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}ethan-1-one
• IUPAC传统名: 2-(5-acetylthiophen-3-yl)-1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}ethanone
• 别名: 1-[4-(2-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-piperidinyl}-2-oxoethyl)-2-thienyl]ethanone

理论计算性质

JChem

• Acid pKa: 14.921623
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4897509
• LogD (pH = 7.4): 2.1276066
• Log P: 2.1563902
• 摩尔折射率: 102.1503 cm^3
• 极化性: 39.082016 Å^3
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 0
• Log P: 1.56
• LOG S: -3.24
• 极化表面积: 55.2 Å^2
• 可自由旋转的化学键: 6