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

• ChemBase编号: 709662
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: N1(C(=O)c2[nH]nnc2)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)c1[nH]nnc1
• InChI: InChI=1S/C16H28N6O2/c1-20-3-2-4-21(6-5-20)9-13-7-14(12-23)11-22(10-13)16(24)15-8-17-19-18-15/h8,13-14,23H,2-7,9-12H2,1H3,(H,17,18,19)/t13-,14+/m1/s1
• InChIKey: YHSFNTKPHGPFGH-KGLIPLIRSA-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-(1H-1,2,3-triazole-5-carbonyl)piperidin-3-yl]methanol
• IUPAC传统名: [(3S,5R)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(3H-1,2,3-triazole-4-carbonyl)piperidin-3-yl]methanol
• 别名: [(3S*,5R*)-5-[(4-methyl-1,4-diazepan-1-yl)methyl]-1-(1H-1,2,3-triazol-5-ylcarbonyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 6.1533303
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): -4.371777
• LogD (pH = 7.4): -3.4990914
• Log P: -3.4713707
• 摩尔折射率: 94.239 cm^3
• 极化性: 35.293095 Å^3
• 极化表面积: 88.59 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: 2
• Log P: -2.07
• LOG S: -1.2
• 极化表面积: 88.59 Å^2
• 可自由旋转的化学键: 4