[(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol

• ChemBase编号: 791097
• 分子式: C17H28N4O2S
• 平均质量: 352.49482
• 单一同位素质量: 352.19329716
• SMILES: N1(C(=O)c2ncsc2)C[C@@H](CN2CCN(CCC2)C)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1ncsc1
• InChI: InChI=1S/C17H28N4O2S/c1-19-3-2-4-20(6-5-19)8-14-7-15(11-22)10-21(9-14)17(23)16-12-24-13-18-16/h12-15,22H,2-11H2,1H3/t14-,15+/m1/s1
• InChIKey: GJNPGKOWZIGCHR-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3-thiazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1,3-thiazol-4-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 15.4300585
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -3.9372754
• LogD (pH = 7.4): -2.3935933
• Log P: -0.2782248
• 摩尔折射率: 97.1535 cm^3
• 极化性: 37.132713 Å^3
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 1
• Log P: -0.92
• LOG S: -2.29
• 极化表面积: 59.91 Å^2
• 可自由旋转的化学键: 4