3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 373193
• 分子式: C21H25N5OS
• 平均质量: 395.5211
• 单一同位素质量: 395.17798145
• SMILES: c1(n(ccn1)Cc1ccncc1)C1CN(C(=O)CCc2c(ncs2)C)CCC1
• Canonical SMILES: O=C(N1CCCC(C1)c1nccn1Cc1ccncc1)CCc1scnc1C
• InChI: InChI=1S/C21H25N5OS/c1-16-19(28-15-24-16)4-5-20(27)25-11-2-3-18(14-25)21-23-10-12-26(21)13-17-6-8-22-9-7-17/h6-10,12,15,18H,2-5,11,13-14H2,1H3
• InChIKey: QGOJUAQINHSLLS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[1-(pyridin-4-ylmethyl)-1H-imidazol-2-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(4-methyl-1,3-thiazol-5-yl)-1-{3-[1-(pyridin-4-ylmethyl)imidazol-2-yl]piperidin-1-yl}propan-1-one
• 别名: 4-[(2-{1-[3-(4-methyl-1,3-thiazol-5-yl)propanoyl]piperidin-3-yl}-1H-imidazol-1-yl)methyl]pyridine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 0.8632631
• LogD (pH = 7.4): 1.7475705
• Log P: 1.7792557
• 摩尔折射率: 109.7103 cm^3
• 极化性: 41.94388 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: 1.11
• LOG S: -1.73
• 极化表面积: 63.91 Å^2
• 可自由旋转的化学键: 6