methyl 2-{[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]sulfonyl}benzoate

• ChemBase编号: 455241
• 分子式: C25H27N3O4S
• 平均质量: 465.56458
• 单一同位素质量: 465.17222736
• SMILES: S(=O)(=O)(c1c(C(=O)OC)cccc1)N1CCC(c2c(cnc(n2)C)Cc2ccccc2)CC1
• Canonical SMILES: COC(=O)c1ccccc1S(=O)(=O)N1CCC(CC1)c1nc(C)ncc1Cc1ccccc1
• InChI: InChI=1S/C25H27N3O4S/c1-18-26-17-21(16-19-8-4-3-5-9-19)24(27-18)20-12-14-28(15-13-20)33(30,31)23-11-7-6-10-22(23)25(29)32-2/h3-11,17,20H,12-16H2,1-2H3
• InChIKey: MKINDNHSCKAUDL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 2-{[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-yl]sulfonyl}benzoate
• IUPAC传统名: methyl 2-[4-(5-benzyl-2-methylpyrimidin-4-yl)piperidin-1-ylsulfonyl]benzoate
• 别名: methyl 2-{[4-(5-benzyl-2-methyl-4-pyrimidinyl)-1-piperidinyl]sulfonyl}benzoate

理论计算性质

JChem

• 质子受体: 5
• 质子供体: 0
• LogD (pH = 5.5): 4.24757
• LogD (pH = 7.4): 4.247709
• Log P: 4.2477107
• 摩尔折射率: 127.4482 cm^3
• 极化性: 49.43553 Å^3
• 极化表面积: 89.46 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: 7
• 质子供体: 0
• Log P: 3.96
• LOG S: -5.34
• 极化表面积: 89.46 Å^2
• 可自由旋转的化学键: 5