1-(1-methanesulfonylpyrrolidine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol

• ChemBase编号: 760375
• 分子式: C17H25N3O4S
• 平均质量: 367.4631
• 单一同位素质量: 367.1565773
• SMILES: S(=O)(=O)(N1C(C(=O)N2CCC(c3ncc(cc3)C)(CC2)O)CCC1)C
• Canonical SMILES: Cc1ccc(nc1)C1(O)CCN(CC1)C(=O)C1CCCN1S(=O)(=O)C
• InChI: InChI=1S/C17H25N3O4S/c1-13-5-6-15(18-12-13)17(22)7-10-19(11-8-17)16(21)14-4-3-9-20(14)25(2,23)24/h5-6,12,14,22H,3-4,7-11H2,1-2H3
• InChIKey: BOPJPMIFRWSOMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(1-methanesulfonylpyrrolidine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• IUPAC传统名: 1-(1-methanesulfonylpyrrolidine-2-carbonyl)-4-(5-methylpyridin-2-yl)piperidin-4-ol
• 别名: 4-(5-methylpyridin-2-yl)-1-[1-(methylsulfonyl)prolyl]piperidin-4-ol

理论计算性质

JChem

• Acid pKa: 13.397589
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -0.82244
• LogD (pH = 7.4): -0.7055835
• Log P: -0.7038501
• 摩尔折射率: 93.5856 cm^3
• 极化性: 37.195564 Å^3
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.42
• LOG S: -2.83
• 极化表面积: 90.81 Å^2
• 可自由旋转的化学键: 2