1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one

• ChemBase编号: 412486
• 分子式: C29H30N4OS
• 平均质量: 482.6397
• 单一同位素质量: 482.2140326
• SMILES: n1c(c(c2c(C)cccc2)cnc1c1cnccc1)C1CCN(C(=O)CCCc2sccc2)CC1
• Canonical SMILES: O=C(N1CCC(CC1)c1nc(ncc1c1ccccc1C)c1cccnc1)CCCc1cccs1
• InChI: InChI=1S/C29H30N4OS/c1-21-7-2-3-11-25(21)26-20-31-29(23-8-5-15-30-19-23)32-28(26)22-13-16-33(17-14-22)27(34)12-4-9-24-10-6-18-35-24/h2-3,5-8,10-11,15,18-20,22H,4,9,12-14,16-17H2,1H3
• InChIKey: GZSNISIYSAHJMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• IUPAC传统名: 1-{4-[5-(2-methylphenyl)-2-(pyridin-3-yl)pyrimidin-4-yl]piperidin-1-yl}-4-(thiophen-2-yl)butan-1-one
• 别名: 5-(2-methylphenyl)-2-(3-pyridinyl)-4-{1-[4-(2-thienyl)butanoyl]-4-piperidinyl}pyrimidine

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 5.8080263
• LogD (pH = 7.4): 5.816629
• Log P: 5.8167396
• 摩尔折射率: 151.7107 cm^3
• 极化性: 55.970627 Å^3
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 4
• 质子供体: 0
• Log P: 3.55
• LOG S: -7.06
• 极化表面积: 58.98 Å^2
• 可自由旋转的化学键: 7