1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one

• ChemBase编号: 572119
• 分子式: C17H29N5O3
• 平均质量: 351.44386
• 单一同位素质量: 351.22703981
• SMILES: N1(C(=O)CCCn2ncnc2)C[C@@H](CN2CCOCC2)C[C@@H](C1)CO
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCOCC2)CN(C1)C(=O)CCCn1cncn1
• InChI: InChI=1S/C17H29N5O3/c23-12-16-8-15(9-20-4-6-25-7-5-20)10-21(11-16)17(24)2-1-3-22-14-18-13-19-22/h13-16,23H,1-12H2/t15-,16+/m1/s1
• InChIKey: ZZLYMPLJOUPPKA-CVEARBPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1H-1,2,4-triazol-1-yl)butan-1-one
• IUPAC传统名: 1-[(3S,5R)-3-(hydroxymethyl)-5-(morpholin-4-ylmethyl)piperidin-1-yl]-4-(1,2,4-triazol-1-yl)butan-1-one
• 别名: {(3S*,5R*)-5-(4-morpholinylmethyl)-1-[4-(1H-1,2,4-triazol-1-yl)butanoyl]-3-piperidinyl}methanol

理论计算性质

JChem

• Acid pKa: 15.430076
• 质子受体: 6
• 质子供体: 1
• LogD (pH = 5.5): -3.136641
• LogD (pH = 7.4): -1.604483
• Log P: -1.361033
• 摩尔折射率: 106.8364 cm^3
• 极化性: 36.515755 Å^3
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 1
• Log P: -1.87
• LOG S: -1.48
• 极化表面积: 83.72 Å^2
• 可自由旋转的化学键: 7