1-(2,2-dimethylpropyl)-3-hydroxy-3-({methyl[(2-methyl-1,3-thiazol-4-yl)methyl]amino}methyl)piperidin-2-one

• ChemBase编号: 357839
• 分子式: C17H29N3O2S
• 平均质量: 339.49606
• 单一同位素质量: 339.19804818
• SMILES: C1(C(=O)N(CC(C)(C)C)CCC1)(CN(Cc1nc(sc1)C)C)O
• Canonical SMILES: CN(CC1(O)CCCN(C1=O)CC(C)(C)C)Cc1csc(n1)C
• InChI: InChI=1S/C17H29N3O2S/c1-13-18-14(10-23-13)9-19(5)12-17(22)7-6-8-20(15(17)21)11-16(2,3)4/h10,22H,6-9,11-12H2,1-5H3
• InChIKey: YMGHMXIPCDEJPG-UHFFFAOYSA-N

名称和登记号

名称

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

理论计算性质

JChem

• Acid pKa: 12.44243
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11100846
• LogD (pH = 7.4): 1.3359873
• Log P: 1.5222785
• 摩尔折射率: 93.1134 cm^3
• 极化性: 36.44026 Å^3
• 极化表面积: 56.67 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: 1
• Log P: 2.57
• LOG S: -1.82
• 极化表面积: 56.67 Å^2
• 可自由旋转的化学键: 6