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

• ChemBase编号: 327184
• 分子式: C16H25N3O2S
• 平均质量: 323.4536
• 单一同位素质量: 323.16674806
• SMILES: C1(=O)N(CC2CC2)CCCC1(O)CNCc1nc(c(s1)C)C
• Canonical SMILES: Cc1sc(nc1C)CNCC1(O)CCCN(C1=O)CC1CC1
• InChI: InChI=1S/C16H25N3O2S/c1-11-12(2)22-14(18-11)8-17-10-16(21)6-3-7-19(15(16)20)9-13-4-5-13/h13,17,21H,3-10H2,1-2H3
• InChIKey: LRRHBWOTKZFFJB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-(cyclopropylmethyl)-3-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• IUPAC传统名: 1-(cyclopropylmethyl)-3-({[(dimethyl-1,3-thiazol-2-yl)methyl]amino}methyl)-3-hydroxypiperidin-2-one
• 别名: 1-(cyclopropylmethyl)-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): -0.8434991
• LogD (pH = 7.4): 0.69173443
• Log P: 0.9433646
• 摩尔折射率: 86.6747 cm^3
• 极化性: 33.806057 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: 1.6
• LOG S: -3.42
• 极化表面积: 65.46 Å^2
• 可自由旋转的化学键: 6