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

• ChemBase编号: 648041
• 分子式: C17H29N5O2S
• 平均质量: 367.50946
• 单一同位素质量: 367.20419619
• SMILES: c1(C(=O)N2C[C@@H](CN3CCN(CCC3)C)C[C@@H](C2)CO)c(nns1)C
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCN(CC2)C)CN(C1)C(=O)c1snnc1C
• InChI: InChI=1S/C17H29N5O2S/c1-13-16(25-19-18-13)17(24)22-10-14(8-15(11-22)12-23)9-21-5-3-4-20(2)6-7-21/h14-15,23H,3-12H2,1-2H3/t14-,15+/m1/s1
• InChIKey: SDALTEUBTWGUNL-CABCVRRESA-N

名称和登记号

名称

• IUPAC标准名: [(3S,5R)-1-(4-methyl-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-methyl-1,2,3-thiadiazole-5-carbonyl)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]piperidin-3-yl]methanol
• 别名: {(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-[(4-methyl-1,2,3-thiadiazol-5-yl)carbonyl]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): -4.1187587
• LogD (pH = 7.4): -2.563231
• Log P: -0.4703207
• 摩尔折射率: 100.9907 cm^3
• 极化性: 38.071236 Å^3
• 极化表面积: 72.8 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: 6
• 质子供体: 1
• Log P: -1.05
• LOG S: -2.74
• 极化表面积: 72.8 Å^2
• 可自由旋转的化学键: 4