1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 860690
• 分子式: C20H27N3OS
• 平均质量: 357.51288
• 单一同位素质量: 357.1874835
• SMILES: c1(n(CC2CC2)ccn1)C1CN(C(=O)CCCc2sccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1CC1CC1)CCCc1cccs1
• InChI: InChI=1S/C20H27N3OS/c24-19(7-1-5-18-6-3-13-25-18)22-11-2-4-17(15-22)20-21-10-12-23(20)14-16-8-9-16/h3,6,10,12-13,16-17H,1-2,4-5,7-9,11,14-15H2
• InChIKey: FUFLOLMKTHPNAG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-{3-[1-(cyclopropylmethyl)imidazol-2-yl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• 别名: 3-[1-(cyclopropylmethyl)-1H-imidazol-2-yl]-1-[4-(2-thienyl)butanoyl]piperidine

理论计算性质

JChem

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 2.8212407
• LogD (pH = 7.4): 3.4590964
• Log P: 3.48788
• 摩尔折射率: 101.1035 cm^3
• 极化性: 38.996647 Å^3
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 0
• Log P: 3.12
• LOG S: -4.47
• 极化表面积: 38.13 Å^2
• 可自由旋转的化学键: 7