1-(cyclobutylmethyl)-3-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one

• ChemBase编号: 372039
• 分子式: C17H27N3O2S
• 平均质量: 337.48018
• 单一同位素质量: 337.18239812
• SMILES: C1(=O)N(CC2CCC2)CCCC1(O)CNCc1nc(c(s1)C)C
• Canonical SMILES: Cc1sc(nc1C)CNCC1(O)CCCN(C1=O)CC1CCC1
• InChI: InChI=1S/C17H27N3O2S/c1-12-13(2)23-15(19-12)9-18-11-17(22)7-4-8-20(16(17)21)10-14-5-3-6-14/h14,18,22H,3-11H2,1-2H3
• InChIKey: SWCNXQUBQHBKNO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclobutylmethyl)-3-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclobutylmethyl)-3-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclobutylmethyl)-3-({[(4,5-dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)-3-hydroxy-2-piperidinone

理论计算性质

JChem

• Acid pKa: 12.450906
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.39893043
• LogD (pH = 7.4): 1.1363031
• Log P: 1.3879333
• 摩尔折射率: 91.2757 cm^3
• 极化性: 35.641033 Å^3
• 极化表面积: 65.46 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: 4
• 质子供体: 2
• Log P: 2.16
• LOG S: -3.73
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6