1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one

• ChemBase编号: 840307
• 分子式: C18H31N3O3
• 平均质量: 337.45704
• 单一同位素质量: 337.23654187
• SMILES: n1n(c(c(c1C)CCC(=O)N1CC([C@](CC1)(O)COC)(C)C)C)C
• Canonical SMILES: COC[C@]1(O)CCN(CC1(C)C)C(=O)CCc1c(C)nn(c1C)C
• InChI: InChI=1S/C18H31N3O3/c1-13-15(14(2)20(5)19-13)7-8-16(22)21-10-9-18(23,12-24-6)17(3,4)11-21/h23H,7-12H2,1-6H3/t18-/m1/s1
• InChIKey: KUJPZPBAILPGHV-GOSISDBHSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(trimethyl-1H-pyrazol-4-yl)propan-1-one
• IUPAC传统名: 1-[(4S)-4-hydroxy-4-(methoxymethyl)-3,3-dimethylpiperidin-1-yl]-3-(trimethylpyrazol-4-yl)propan-1-one
• 别名: (4S)-4-(methoxymethyl)-3,3-dimethyl-1-[3-(1,3,5-trimethyl-1H-pyrazol-4-yl)propanoyl]-4-piperidinol

理论计算性质

JChem

• Acid pKa: 13.546769
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.6187712
• LogD (pH = 7.4): 0.6212596
• Log P: 0.62129176
• 摩尔折射率: 105.6435 cm^3
• 极化性: 36.327553 Å^3
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 1.32
• LOG S: -2.79
• 极化表面积: 67.59 Å^2
• 可自由旋转的化学键: 5