1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one

• ChemBase编号: 501403
• 分子式: C14H23N3O3
• 平均质量: 281.35072
• 单一同位素质量: 281.17394161
• SMILES: n1(nc(cc1C)C)CCC(=O)N1C[C@@H]([C@@](CC1)(O)C)O
• Canonical SMILES: O=C(N1CC[C@@]([C@H](C1)O)(C)O)CCn1nc(cc1C)C
• InChI: InChI=1S/C14H23N3O3/c1-10-8-11(2)17(15-10)6-4-13(19)16-7-5-14(3,20)12(18)9-16/h8,12,18,20H,4-7,9H2,1-3H3/t12-,14+/m0/s1
• InChIKey: QMHHZTJPZAFQBA-GXTWGEPZSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-one
• IUPAC传统名: 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
• 别名: (3S*,4R*)-1-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propanoyl]-4-methylpiperidine-3,4-diol

理论计算性质

JChem

• Acid pKa: 13.466529
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.0072464
• LogD (pH = 7.4): -1.0042541
• Log P: -1.0042155
• 摩尔折射率: 86.5618 cm^3
• 极化性: 28.999002 Å^3
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 0.22
• LOG S: -2.75
• 极化表面积: 78.59 Å^2
• 可自由旋转的化学键: 3