1-{4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(1,3-thiazol-4-yl)ethan-1-one

• ChemBase编号: 623633
• 分子式: C26H25N5O2S
• 平均质量: 471.574
• 单一同位素质量: 471.17289607
• SMILES: n1c(c(c2cc(OC)ccc2)cnc1c1ccncc1)C1CCN(C(=O)Cc2ncsc2)CC1
• Canonical SMILES: COc1cccc(c1)c1cnc(nc1C1CCN(CC1)C(=O)Cc1cscn1)c1ccncc1
• InChI: InChI=1S/C26H25N5O2S/c1-33-22-4-2-3-20(13-22)23-15-28-26(19-5-9-27-10-6-19)30-25(23)18-7-11-31(12-8-18)24(32)14-21-16-34-17-29-21/h2-6,9-10,13,15-18H,7-8,11-12,14H2,1H3
• InChIKey: HPOYKRYXLVHPND-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(1,3-thiazol-4-yl)ethan-1-one
• IUPAC传统名: 1-{4-[5-(3-methoxyphenyl)-2-(pyridin-4-yl)pyrimidin-4-yl]piperidin-1-yl}-2-(1,3-thiazol-4-yl)ethanone
• 别名: 5-(3-methoxyphenyl)-2-(4-pyridinyl)-4-[1-(1,3-thiazol-4-ylacetyl)-4-piperidinyl]pyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 3.3078766
• LogD (pH = 7.4): 3.3106627
• Log P: 3.3106985
• 摩尔折射率: 141.7232 cm^3
• 极化性: 52.122658 Å^3
• 极化表面积: 81.1 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: 6
• 质子供体: 0
• Log P: 3.35
• LOG S: -4.91
• 极化表面积: 81.1 Å^2
• 可自由旋转的化学键: 5