1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one

• ChemBase编号: 747224
• 分子式: C19H22N4OS2
• 平均质量: 386.53418
• 单一同位素质量: 386.12350334
• SMILES: n1(c(ncc1)C1CCN(C(=O)CCc2sccc2)CC1)Cc1ncsc1
• Canonical SMILES: O=C(N1CCC(CC1)c1nccn1Cc1cscn1)CCc1cccs1
• InChI: InChI=1S/C19H22N4OS2/c24-18(4-3-17-2-1-11-26-17)22-8-5-15(6-9-22)19-20-7-10-23(19)12-16-13-25-14-21-16/h1-2,7,10-11,13-15H,3-6,8-9,12H2
• InChIKey: HFYMKEXTTVMYFF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• IUPAC传统名: 1-{4-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}-3-(thiophen-2-yl)propan-1-one
• 别名: 4-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]-1-[3-(2-thienyl)propanoyl]piperidine

理论计算性质

JChem

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.9165051
• LogD (pH = 7.4): 2.5441713
• Log P: 2.5715644
• 摩尔折射率: 104.0133 cm^3
• 极化性: 39.753418 Å^3
• 极化表面积: 51.02 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: 1.77
• LOG S: -3.53
• 极化表面积: 51.02 Å^2
• 可自由旋转的化学键: 6