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

• ChemBase编号: 596192
• 分子式: C20H23N5OS
• 平均质量: 381.49452
• 单一同位素质量: 381.16233138
• SMILES: c1(n(Cc2ncsc2)ccn1)C1CN(C(=O)CCc2cnccc2)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1cscn1)CCc1cccnc1
• InChI: InChI=1S/C20H23N5OS/c26-19(6-5-16-3-1-7-21-11-16)24-9-2-4-17(12-24)20-22-8-10-25(20)13-18-14-27-15-23-18/h1,3,7-8,10-11,14-15,17H,2,4-6,9,12-13H2
• InChIKey: BZFOKSRSJWVNFJ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(pyridin-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(pyridin-3-yl)-1-{3-[1-(1,3-thiazol-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 3-(3-oxo-3-{3-[1-(1,3-thiazol-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propyl)pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8639491
• LogD (pH = 7.4): 1.5697658
• Log P: 1.5969181
• 摩尔折射率: 104.6585 cm^3
• 极化性: 40.18388 Å^3
• 极化表面积: 63.91 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: 4
• 质子供体: 0
• Log P: 0.65
• LOG S: -1.24
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6