N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide

• ChemBase编号: 558466
• 分子式: C14H23N3O3S2
• 平均质量: 345.48072
• 单一同位素质量: 345.11808361
• SMILES: S(=O)(=O)(N1CC(CNC(=O)CCc2c(ncs2)C)CCC1)C
• Canonical SMILES: O=C(CCc1scnc1C)NCC1CCCN(C1)S(=O)(=O)C
• InChI: InChI=1S/C14H23N3O3S2/c1-11-13(21-10-16-11)5-6-14(18)15-8-12-4-3-7-17(9-12)22(2,19)20/h10,12H,3-9H2,1-2H3,(H,15,18)
• InChIKey: MTQRJKMWHJOKRR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• IUPAC传统名: N-[(1-methanesulfonylpiperidin-3-yl)methyl]-3-(4-methyl-1,3-thiazol-5-yl)propanamide
• 别名: N-{[1-(methylsulfonyl)-3-piperidinyl]methyl}-3-(4-methyl-1,3-thiazol-5-yl)propanamide

理论计算性质

JChem

• Acid pKa: 15.168047
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.35453802
• LogD (pH = 7.4): -0.35420886
• Log P: -0.35420465
• 摩尔折射率: 86.466 cm^3
• 极化性: 34.164257 Å^3
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 0.09
• LOG S: -3.11
• 极化表面积: 79.37 Å^2
• 可自由旋转的化学键: 5