3-(2-amino-1,3-thiazol-4-yl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one

• ChemBase编号: 335031
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: n1c(scc1CCC(=O)N1CC(N2CCC(CC2)CO)CCC1)N
• Canonical SMILES: OCC1CCN(CC1)C1CCCN(C1)C(=O)CCc1csc(n1)N
• InChI: InChI=1S/C17H28N4O2S/c18-17-19-14(12-24-17)3-4-16(23)21-7-1-2-15(10-21)20-8-5-13(11-22)6-9-20/h12-13,15,22H,1-11H2,(H2,18,19)
• InChIKey: UUKSGFTUXMMDDM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(2-amino-1,3-thiazol-4-yl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• IUPAC传统名: 3-(2-amino-1,3-thiazol-4-yl)-1-{3-[4-(hydroxymethyl)piperidin-1-yl]piperidin-1-yl}propan-1-one
• 别名: {1'-[3-(2-amino-1,3-thiazol-4-yl)propanoyl]-1,3'-bipiperidin-4-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.444319
• 质子受体: 5
• 质子供体: 2
• LogD (pH = 5.5): -2.7669554
• LogD (pH = 7.4): -1.0135772
• Log P: 0.34687448
• 摩尔折射率: 96.3131 cm^3
• 极化性: 36.94479 Å^3
• 极化表面积: 82.69 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: 2
• Log P: 0.41
• LOG S: -2.12
• 极化表面积: 82.69 Å^2
• 可自由旋转的化学键: 5