1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)ethan-1-one

• ChemBase编号: 553443
• 分子式: C21H27N3O3S
• 平均质量: 401.52238
• 单一同位素质量: 401.17731274
• SMILES: c1(c(c2cc(OC)ccc2)cnc(n1)SCCOC)C1CN(C(=O)C)CCC1
• Canonical SMILES: COCCSc1ncc(c(n1)C1CCCN(C1)C(=O)C)c1cccc(c1)OC
• InChI: InChI=1S/C21H27N3O3S/c1-15(25)24-9-5-7-17(14-24)20-19(16-6-4-8-18(12-16)27-3)13-22-21(23-20)28-11-10-26-2/h4,6,8,12-13,17H,5,7,9-11,14H2,1-3H3
• InChIKey: KRBSXFABCQXTBB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)ethan-1-one
• IUPAC传统名: 1-(3-{2-[(2-methoxyethyl)sulfanyl]-5-(3-methoxyphenyl)pyrimidin-4-yl}piperidin-1-yl)ethanone
• 别名: 4-(1-acetyl-3-piperidinyl)-2-[(2-methoxyethyl)thio]-5-(3-methoxyphenyl)pyrimidine

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 2.5404117
• LogD (pH = 7.4): 2.5404294
• Log P: 2.5404296
• 摩尔折射率: 112.7083 cm^3
• 极化性: 44.66869 Å^3
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 1.5
• LOG S: -3.76
• 极化表面积: 64.55 Å^2
• 可自由旋转的化学键: 5