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

• ChemBase编号: 500971
• 分子式: C16H28N6O2
• 平均质量: 336.43252
• 单一同位素质量: 336.22737417
• SMILES: n1c([nH]nc1CCC(=O)N1C[C@@H](CN2CCCC2)C[C@@H](C1)CO)N
• Canonical SMILES: OC[C@H]1C[C@H](CN2CCCC2)CN(C1)C(=O)CCc1n[nH]c(n1)N
• InChI: InChI=1S/C16H28N6O2/c17-16-18-14(19-20-16)3-4-15(24)22-9-12(7-13(10-22)11-23)8-21-5-1-2-6-21/h12-13,23H,1-11H2,(H3,17,18,19,20)/t12-,13+/m1/s1
• InChIKey: NLQLZOUBZRNKKF-OLZOCXBDSA-N

名称和登记号

名称

• IUPAC标准名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• IUPAC传统名: 3-(5-amino-1H-1,2,4-triazol-3-yl)-1-[(3S,5R)-3-(hydroxymethyl)-5-(pyrrolidin-1-ylmethyl)piperidin-1-yl]propan-1-one
• 别名: [(3S*,5R*)-1-[3-(5-amino-1H-1,2,4-triazol-3-yl)propanoyl]-5-(1-pyrrolidinylmethyl)-3-piperidinyl]methanol

理论计算性质

JChem

• Acid pKa: 8.422199
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -4.0886183
• LogD (pH = 7.4): -2.7140827
• Log P: -1.8092918
• 摩尔折射率: 94.2393 cm^3
• 极化性: 35.107956 Å^3
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: -1.12
• LOG S: -2.01
• 极化表面积: 111.37 Å^2
• 可自由旋转的化学键: 6