[(3S,5R)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol

• ChemBase编号: 611939
• 分子式: C18H31N5O2S
• 平均质量: 381.53604
• 单一同位素质量: 381.21984626
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)c(nns1)CC
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1snnc1CC
• InChI: InChI=1S/C18H31N5O2S/c1-3-16-17(26-20-19-16)18(25)23-11-14(9-15(12-23)13-24)10-22-6-4-5-21(2)7-8-22/h14-15,24H,3-13H2,1-2H3/t14-,15+/m1/s1
• InChIKey: HLRWVLGTMXURRV-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-1-(4-ethyl-1,2,3-thiadiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-1-[(4-ethyl-1,2,3-thiadiazol-5-yl)carbonyl]-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl}methanol

理论计算性质

JChem

• Acid pKa: 15.430059
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.417658
• LogD (pH = 7.4): -1.8615347
• Log P: 0.23021516
• 摩尔折射率: 105.6176 cm^3
• 极化性: 39.90472 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: -0.52
• LOG S: -3.26
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 5